4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C26H33ClN4O3 — CID 143249689

IUPAC4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)CC2)ccc1Cl
InChIInChI=1S/C26H33ClN4O3/c1-19-15-23(8-9-24(19)27)28-26(34)31-13-11-29(12-14-31)17-21-3-2-10-30(18-21)16-20-4-6-22(7-5-20)25(32)33/h4-9,15,21H,2-3,10-14,16-18H2,1H3,(H,28,34)(H,32,33)/t21-/m0/s1
InChIKeyPMELBGGKQUKEMU-NRFANRHFSA-N
MW485.03 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 143249689) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID143249689
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)CC2)ccc1Cl
InChIInChI=1S/C26H33ClN4O3/c1-19-15-23(8-9-24(19)27)28-26(34)31-13-11-29(12-14-31)17-21-3-2-10-30(18-21)16-20-4-6-22(7-5-20)25(32)33/h4-9,15,21H,2-3,10-14,16-18H2,1H3,(H,28,34)(H,32,33)/t21-/m0/s1
InChIKeyPMELBGGKQUKEMU-NRFANRHFSA-N
XLogP4.41
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11648376
N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 143249756
N-(4-chloro-3-methylphenyl)-4-[[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]benzamide
CID 30634978
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 44530055
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
(3R)-N-(3,4-dichlorophenyl)-4-[(1-ethylpiperidin-3-yl)methyl]-3-methylpiperazine-1-carboxamide
CID 11531706
[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
CID 67220636
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
4-[(1-methylpiperidin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 11581776

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 143249689) is 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid is Cc1cc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccc(C(=O)O)cc4)C3)CC2)ccc1Cl.
What is the InChIKey of 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PMELBGGKQUKEMU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-19-15-23(8-9-24(19)27)28-26(34)31-13-11-29(12-14-31)17-21-3-2-10-30(18-21)16-20-4-6-22(7-5-20)25(32)33/h4-9,15,21H,2-3,10-14,16-18H2,1H3,(H,28,34)(H,32,33)/t21-/m0/s1.
What are the key properties of 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 485.03 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 143249689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).