(2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

C35H42F7N3O3 — CID 59895048

About (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59895048) has the molecular formula C35H42F7N3O3 and a molecular weight of 685.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 59895048
• Molecular Formula: C35H42F7N3O3
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.31
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: O=C(CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H42F7N3O3/c36-29-8-4-7-25(16-29)30-21-45(32(33(47)48)24-5-2-1-3-6-24)20-26(30)19-44-11-9-22(10-12-44)15-31(46)43-18-23-13-27(34(37,38)39)17-28(14-23)35(40,41)42/h4,7-8,13-14,16-17,22,24,26,30,32H,1-3,5-6,9-12,15,18-21H2,(H,43,46)(H,47,48)/t26-,30+,32+/m0/s1
• InChIKey: PKHIJTMRQMILIJ-NNYJQHGCSA-N
• XLogP: 7.33
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59895048) is (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is PKHIJTMRQMILIJ-NNYJQHGCSA-N. The full InChI is InChI=1S/C35H42F7N3O3/c36-29-8-4-7-25(16-29)30-21-45(32(33(47)48)24-5-2-1-3-6-24)20-26(30)19-44-11-9-22(10-12-44)15-31(46)43-18-23-13-27(34(37,38)39)17-28(14-23)35(40,41)42/h4,7-8,13-14,16-17,22,24,26,30,32H,1-3,5-6,9-12,15,18-21H2,(H,43,46)(H,47,48)/t26-,30+,32+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 685.73 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59895048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).