(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C101H134F9N7O6 — CID 91547010

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)c1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/2C34H45F3N2O2.C33H44F3N3O2/c1-24-5-2-10-28(19-24)31-23-39(32(33(40)41)20-27-8-4-9-27)22-29(31)21-38-17-15-26(16-18-38)7-3-6-25-11-13-30(14-12-25)34(35,36)37;35-34(36,37)30-16-14-25(15-17-30)8-7-9-26-18-20-38(21-19-26)22-29-23-39(24-31(29)27-10-3-1-4-11-27)32(33(40)41)28-12-5-2-6-13-28;34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,40,41);1,3-4,10-11,14-17,26,28-29,31-32H,2,5-9,12-13,18-24H2,(H,40,41);1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t2*29-,31+,32+;27-,30+,31+/m000/s1
InChIKeyKTVJLRNTYPIPIR-PGLQDAQGSA-N
MW1713.21 g/mol
LogP21.78
Rot. Bonds31

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 91547010) has the molecular formula C101H134F9N7O6 and a molecular weight of 1713.21 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID91547010
Molecular FormulaC101H134F9N7O6
Molecular Weight1713.21 g/mol
Exact Mass1712.03
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)c1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/2C34H45F3N2O2.C33H44F3N3O2/c1-24-5-2-10-28(19-24)31-23-39(32(33(40)41)20-27-8-4-9-27)22-29(31)21-38-17-15-26(16-18-38)7-3-6-25-11-13-30(14-12-25)34(35,36)37;35-34(36,37)30-16-14-25(15-17-30)8-7-9-26-18-20-38(21-19-26)22-29-23-39(24-31(29)27-10-3-1-4-11-27)32(33(40)41)28-12-5-2-6-13-28;34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,40,41);1,3-4,10-11,14-17,26,28-29,31-32H,2,5-9,12-13,18-24H2,(H,40,41);1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t2*29-,31+,32+;27-,30+,31+/m000/s1
InChIKeyKTVJLRNTYPIPIR-PGLQDAQGSA-N
XLogP21.78
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms123
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.21
LogP ≤ 521.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 91547010) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)c1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KTVJLRNTYPIPIR-PGLQDAQGSA-N. The full InChI is InChI=1S/2C34H45F3N2O2.C33H44F3N3O2/c1-24-5-2-10-28(19-24)31-23-39(32(33(40)41)20-27-8-4-9-27)22-29(31)21-38-17-15-26(16-18-38)7-3-6-25-11-13-30(14-12-25)34(35,36)37;35-34(36,37)30-16-14-25(15-17-30)8-7-9-26-18-20-38(21-19-26)22-29-23-39(24-31(29)27-10-3-1-4-11-27)32(33(40)41)28-12-5-2-6-13-28;34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,40,41);1,3-4,10-11,14-17,26,28-29,31-32H,2,5-9,12-13,18-24H2,(H,40,41);1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t2*29-,31+,32+;27-,30+,31+/m000/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 1713.21 g/mol, XLogP of 21.78, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 91547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).