2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C28H39F4NO2 — CID 53344777

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(CC2CCCC2)CC2(F)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H39F4NO2/c29-27(14-4-1-5-15-27)19-33(18-20-6-2-3-7-20)25-13-8-21(17-26(34)35)16-24(25)22-9-11-23(12-10-22)28(30,31)32/h9-12,20-21,24-25H,1-8,13-19H2,(H,34,35)/t21-,24+,25-/m1/s1
InChIKeyPQIAPURRQSGIRG-IEZKXTBUSA-N
MW497.62 g/mol
LogP7.60
Rot. Bonds8

About 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53344777) has the molecular formula C28H39F4NO2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53344777
Molecular FormulaC28H39F4NO2
Molecular Weight497.62 g/mol
Exact Mass497.29
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(CC2CCCC2)CC2(F)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H39F4NO2/c29-27(14-4-1-5-15-27)19-33(18-20-6-2-3-7-20)25-13-8-21(17-26(34)35)16-24(25)22-9-11-23(12-10-22)28(30,31)32/h9-12,20-21,24-25H,1-8,13-19H2,(H,34,35)/t21-,24+,25-/m1/s1
InChIKeyPQIAPURRQSGIRG-IEZKXTBUSA-N
XLogP7.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53344777) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](N(CC2CCCC2)CC2(F)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is PQIAPURRQSGIRG-IEZKXTBUSA-N. The full InChI is InChI=1S/C28H39F4NO2/c29-27(14-4-1-5-15-27)19-33(18-20-6-2-3-7-20)25-13-8-21(17-26(34)35)16-24(25)22-9-11-23(12-10-22)28(30,31)32/h9-12,20-21,24-25H,1-8,13-19H2,(H,34,35)/t21-,24+,25-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 497.62 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53344777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).