1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C29H33Cl2FN2O4 — CID 138699860

IUPAC1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CCCC3C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C29H33Cl2FN2O4/c1-17(20-11-21(30)13-22(31)12-20)33-9-6-18(7-10-33)16-38-27-15-25(32)24(14-23(27)19-4-5-19)28(35)34-8-2-3-26(34)29(36)37/h11-15,17-19,26H,2-10,16H2,1H3,(H,36,37)
InChIKeyHGKTZMBTSBEFEW-UHFFFAOYSA-N
MW563.50 g/mol
LogP6.55
Rot. Bonds8

About 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 138699860) has the molecular formula C29H33Cl2FN2O4 and a molecular weight of 563.50 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID138699860
Molecular FormulaC29H33Cl2FN2O4
Molecular Weight563.50 g/mol
Exact Mass562.18
IUPAC Name1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CCCC3C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C29H33Cl2FN2O4/c1-17(20-11-21(30)13-22(31)12-20)33-9-6-18(7-10-33)16-38-27-15-25(32)24(14-23(27)19-4-5-19)28(35)34-8-2-3-26(34)29(36)37/h11-15,17-19,26H,2-10,16H2,1H3,(H,36,37)
InChIKeyHGKTZMBTSBEFEW-UHFFFAOYSA-N
XLogP6.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
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
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
(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
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827
1-[4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;ethane
CID 144996118
(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 157429859
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 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 138699860) is 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CCCC3C(=O)O)cc2C2CC2)CC1.
What is the InChIKey of 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HGKTZMBTSBEFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN2O4/c1-17(20-11-21(30)13-22(31)12-20)33-9-6-18(7-10-33)16-38-27-15-25(32)24(14-23(27)19-4-5-19)28(35)34-8-2-3-26(34)29(36)37/h11-15,17-19,26H,2-10,16H2,1H3,(H,36,37).
What are the key properties of 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 563.50 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138699860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).