(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid

C31H30Cl2F2N2O4 — CID 130184866

IUPAC(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C31H30Cl2F2N2O4/c32-22-13-21(14-23(33)15-22)29(20-5-2-1-3-6-20)36-11-8-19(9-12-36)18-41-28-17-25(34)24(16-26(28)35)30(38)37-10-4-7-27(37)31(39)40/h1-3,5-6,13-17,19,27,29H,4,7-12,18H2,(H,39,40)/t27-,29?/m0/s1
InChIKeyOLJNUPOOVZTSGK-BVOOQYFDSA-N
MW603.49 g/mol
LogP6.84
Rot. Bonds8

About (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130184866) has the molecular formula C31H30Cl2F2N2O4 and a molecular weight of 603.49 g/mol. Its IUPAC name is (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID130184866
Molecular FormulaC31H30Cl2F2N2O4
Molecular Weight603.49 g/mol
Exact Mass602.16
IUPAC Name(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C31H30Cl2F2N2O4/c32-22-13-21(14-23(33)15-22)29(20-5-2-1-3-6-20)36-11-8-19(9-12-36)18-41-28-17-25(34)24(16-26(28)35)30(38)37-10-4-7-27(37)31(39)40/h1-3,5-6,13-17,19,27,29H,4,7-12,18H2,(H,39,40)/t27-,29?/m0/s1
InChIKeyOLJNUPOOVZTSGK-BVOOQYFDSA-N
XLogP6.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 158061481
(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118652161
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 158829993
(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118653742
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid
CID 138700067

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 130184866) is (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OLJNUPOOVZTSGK-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O4/c32-22-13-21(14-23(33)15-22)29(20-5-2-1-3-6-20)36-11-8-19(9-12-36)18-41-28-17-25(34)24(16-26(28)35)30(38)37-10-4-7-27(37)31(39)40/h1-3,5-6,13-17,19,27,29H,4,7-12,18H2,(H,39,40)/t27-,29?/m0/s1.
What are the key properties of (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 603.49 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130184866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).