1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C24H23Cl4NO3 — CID 150399646

IUPAC1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(CC2(C(=O)O)CC2)ccc1Cl)C(c1ccc(Cl)cc1)C1CCC(Cl)(Cl)C1
InChIInChI=1S/C24H23Cl4NO3/c25-17-4-2-15(3-5-17)20(16-7-8-24(27,28)13-16)21(30)29-19-11-14(1-6-18(19)26)12-23(9-10-23)22(31)32/h1-6,11,16,20H,7-10,12-13H2,(H,29,30)(H,31,32)
InChIKeyHDMMBIXNPDRKBB-UHFFFAOYSA-N
MW515.26 g/mol
LogP7.10
Rot. Bonds7

About 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 150399646) has the molecular formula C24H23Cl4NO3 and a molecular weight of 515.26 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID150399646
Molecular FormulaC24H23Cl4NO3
Molecular Weight515.26 g/mol
Exact Mass513.04
IUPAC Name1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cc(CC2(C(=O)O)CC2)ccc1Cl)C(c1ccc(Cl)cc1)C1CCC(Cl)(Cl)C1
InChIInChI=1S/C24H23Cl4NO3/c25-17-4-2-15(3-5-17)20(16-7-8-24(27,28)13-16)21(30)29-19-11-14(1-6-18(19)26)12-23(9-10-23)22(31)32/h1-6,11,16,20H,7-10,12-13H2,(H,29,30)(H,31,32)
InChIKeyHDMMBIXNPDRKBB-UHFFFAOYSA-N
XLogP7.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-chlorophenyl)-2-cyclopentyl-N-[2-fluoro-5-[(1-methylcyclopropyl)methyl]phenyl]acetamide
CID 67957933
1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 70143208
1-[[3-[[2-cyclopentyl-2-(4-methoxypiperidin-1-yl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 118106517
1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344330
2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate
CID 118102571
1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid
CID 52918822
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1-[[4-fluoro-3-[[4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 90022843
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 150399646) is 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1cc(CC2(C(=O)O)CC2)ccc1Cl)C(c1ccc(Cl)cc1)C1CCC(Cl)(Cl)C1.
What is the InChIKey of 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HDMMBIXNPDRKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl4NO3/c25-17-4-2-15(3-5-17)20(16-7-8-24(27,28)13-16)21(30)29-19-11-14(1-6-18(19)26)12-23(9-10-23)22(31)32/h1-6,11,16,20H,7-10,12-13H2,(H,29,30)(H,31,32).
What are the key properties of 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 515.26 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[[2-(4-chlorophenyl)-2-(3,3-dichlorocyclopentyl)acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).