2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid

C25H27ClF2N2O4 — CID 158392728

IUPAC2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(=O)NCCCC(=O)c2cc(F)c(N3CCC(CC(=O)O)CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H27ClF2N2O4/c1-15-11-17(4-5-19(15)26)25(34)29-8-2-3-23(31)18-13-21(28)22(14-20(18)27)30-9-6-16(7-10-30)12-24(32)33/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,29,34)(H,32,33)
InChIKeyGXDYMCSCUIAQLC-UHFFFAOYSA-N
MW492.95 g/mol
LogP5.01
Rot. Bonds9

About 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 158392728) has the molecular formula C25H27ClF2N2O4 and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID158392728
Molecular FormulaC25H27ClF2N2O4
Molecular Weight492.95 g/mol
Exact Mass492.16
IUPAC Name2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(=O)NCCCC(=O)c2cc(F)c(N3CCC(CC(=O)O)CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H27ClF2N2O4/c1-15-11-17(4-5-19(15)26)25(34)29-8-2-3-23(31)18-13-21(28)22(14-20(18)27)30-9-6-16(7-10-30)12-24(32)33/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,29,34)(H,32,33)
InChIKeyGXDYMCSCUIAQLC-UHFFFAOYSA-N
XLogP5.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid
CID 160631280
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 149400375
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
4-chloro-N-(3-iodopropyl)-3-methylbenzamide
CID 114504083
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 160709675
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 161438065
N-[(3-bromocyclopentyl)methyl]-4-chloro-3-methylbenzamide
CID 106129095

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid (CID 158392728) is 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid is Cc1cc(C(=O)NCCCC(=O)c2cc(F)c(N3CCC(CC(=O)O)CC3)cc2F)ccc1Cl.
What is the InChIKey of 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is GXDYMCSCUIAQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O4/c1-15-11-17(4-5-19(15)26)25(34)29-8-2-3-23(31)18-13-21(28)22(14-20(18)27)30-9-6-16(7-10-30)12-24(32)33/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 492.95 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 158392728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).