(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C36H46F2N4O2 — CID 516296

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2cccc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H46F2N4O2/c1-2-42-34(21-32(39-42)19-25-8-6-12-30(37)18-25)26-14-16-40(17-15-26)22-29-23-41(24-33(29)28-11-7-13-31(38)20-28)35(36(43)44)27-9-4-3-5-10-27/h6-8,11-13,18,20-21,26-27,29,33,35H,2-5,9-10,14-17,19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyYJMCMZGIYUMSRA-HMQVCXRFSA-N
MW604.79 g/mol
LogP6.70
Rot. Bonds10

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516296) has the molecular formula C36H46F2N4O2 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID516296
Molecular FormulaC36H46F2N4O2
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2cccc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H46F2N4O2/c1-2-42-34(21-32(39-42)19-25-8-6-12-30(37)18-25)26-14-16-40(17-15-26)22-29-23-41(24-33(29)28-11-7-13-31(38)20-28)35(36(43)44)27-9-4-3-5-10-27/h6-8,11-13,18,20-21,26-27,29,33,35H,2-5,9-10,14-17,19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyYJMCMZGIYUMSRA-HMQVCXRFSA-N
XLogP6.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516296) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCn1nc(Cc2cccc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is YJMCMZGIYUMSRA-HMQVCXRFSA-N. The full InChI is InChI=1S/C36H46F2N4O2/c1-2-42-34(21-32(39-42)19-25-8-6-12-30(37)18-25)26-14-16-40(17-15-26)22-29-23-41(24-33(29)28-11-7-13-31(38)20-28)35(36(43)44)27-9-4-3-5-10-27/h6-8,11-13,18,20-21,26-27,29,33,35H,2-5,9-10,14-17,19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 604.79 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).