(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide

C34H35F7N2O2 — CID 87889157

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
SMILESO=C(NC1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29?,30-,32?/m1/s1
InChIKeyACHIPRVQHDLTIJ-MIUXYIHDSA-N
MW636.65 g/mol
LogP7.77
Rot. Bonds7

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide (PubChem CID 87889157) has the molecular formula C34H35F7N2O2 and a molecular weight of 636.65 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
PubChem CID87889157
Molecular FormulaC34H35F7N2O2
Molecular Weight636.65 g/mol
Exact Mass636.26
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
SMILESO=C(NC1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29?,30-,32?/m1/s1
InChIKeyACHIPRVQHDLTIJ-MIUXYIHDSA-N
XLogP7.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide (CID 87889157) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide is O=C(NC1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide?
The InChIKey is ACHIPRVQHDLTIJ-MIUXYIHDSA-N. The full InChI is InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29?,30-,32?/m1/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide has a molecular weight of 636.65 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide is sourced from PubChem (CID 87889157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).