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

C31H37ClF3N3O4 — CID 129145837

IUPAC(2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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)N1CCC[C@@H]1CO
InChIInChI=1S/C31H37ClF3N3O4/c32-27-19-24(8-9-26(27)28(40)38-14-4-7-25(38)20-39)36-15-10-21(11-16-36)22-12-17-37(18-13-22)29(41)30(42,31(33,34)35)23-5-2-1-3-6-23/h1-3,5-6,8-9,19,21-22,25,39,42H,4,7,10-18,20H2/t25-,30-/m1/s1
InChIKeyJJNNYRWLQOXPAD-FYBSXPHGSA-N
MW608.10 g/mol
LogP4.84
Rot. Bonds6

About (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145837) has the molecular formula C31H37ClF3N3O4 and a molecular weight of 608.10 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
PubChem CID129145837
Molecular FormulaC31H37ClF3N3O4
Molecular Weight608.10 g/mol
Exact Mass607.24
IUPAC Name(2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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)N1CCC[C@@H]1CO
InChIInChI=1S/C31H37ClF3N3O4/c32-27-19-24(8-9-26(27)28(40)38-14-4-7-25(38)20-39)36-15-10-21(11-16-36)22-12-17-37(18-13-22)29(41)30(42,31(33,34)35)23-5-2-1-3-6-23/h1-3,5-6,8-9,19,21-22,25,39,42H,4,7,10-18,20H2/t25-,30-/m1/s1
InChIKeyJJNNYRWLQOXPAD-FYBSXPHGSA-N
XLogP4.84
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.10
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145837) is (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The InChIKey is JJNNYRWLQOXPAD-FYBSXPHGSA-N. The full InChI is InChI=1S/C31H37ClF3N3O4/c32-27-19-24(8-9-26(27)28(40)38-14-4-7-25(38)20-39)36-15-10-21(11-16-36)22-12-17-37(18-13-22)29(41)30(42,31(33,34)35)23-5-2-1-3-6-23/h1-3,5-6,8-9,19,21-22,25,39,42H,4,7,10-18,20H2/t25-,30-/m1/s1.
What are the key properties of (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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-[(2R)-2-(hydroxymethyl)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 608.10 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)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 129145837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).