(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C31H34ClF6N3O3 — CID 129145835

IUPAC(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCCC1C(F)(F)F
InChIInChI=1S/C31H34ClF6N3O3/c32-25-19-23(8-9-24(25)27(42)41-14-4-7-26(41)30(33,34)35)39-15-10-20(11-16-39)21-12-17-40(18-13-21)28(43)29(44,31(36,37)38)22-5-2-1-3-6-22/h1-3,5-6,8-9,19-21,26,44H,4,7,10-18H2/t26?,29-/m1/s1
InChIKeyJMCCCGSOICHOBP-BNGNXUGRSA-N
MW646.07 g/mol
LogP6.41
Rot. Bonds5

About (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145835) has the molecular formula C31H34ClF6N3O3 and a molecular weight of 646.07 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
PubChem CID129145835
Molecular FormulaC31H34ClF6N3O3
Molecular Weight646.07 g/mol
Exact Mass645.22
IUPAC Name(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCCC1C(F)(F)F
InChIInChI=1S/C31H34ClF6N3O3/c32-25-19-23(8-9-24(25)27(42)41-14-4-7-26(41)30(33,34)35)39-15-10-20(11-16-39)21-12-17-40(18-13-21)28(43)29(44,31(36,37)38)22-5-2-1-3-6-22/h1-3,5-6,8-9,19-21,26,44H,4,7,10-18H2/t26?,29-/m1/s1
InChIKeyJMCCCGSOICHOBP-BNGNXUGRSA-N
XLogP6.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The IUPAC name of (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145835) is (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCCC1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The InChIKey is JMCCCGSOICHOBP-BNGNXUGRSA-N. The full InChI is InChI=1S/C31H34ClF6N3O3/c32-25-19-23(8-9-24(25)27(42)41-14-4-7-26(41)30(33,34)35)39-15-10-20(11-16-39)21-12-17-40(18-13-21)28(43)29(44,31(36,37)38)22-5-2-1-3-6-22/h1-3,5-6,8-9,19-21,26,44H,4,7,10-18H2/t26?,29-/m1/s1.
What are the key properties of (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 646.07 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 129145835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).