4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

C40H42ClN3O6 — CID 170329954

IUPAC4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)c([C@H](O)C4CCN(c5ccc(C(=O)O)cc5)CC4)c3)cc2)CC1
InChIInChI=1S/C40H42ClN3O6/c1-2-50-40(49)29-19-23-44(24-20-29)34-14-10-32(11-15-34)42-38(46)30-7-16-35(26-3-8-31(41)9-4-26)36(25-30)37(45)27-17-21-43(22-18-27)33-12-5-28(6-13-33)39(47)48/h3-16,25,27,29,37,45H,2,17-24H2,1H3,(H,42,46)(H,47,48)/t37-/m1/s1
InChIKeyDJUOHNDCVCUCQT-DIPNUNPCSA-N
MW696.24 g/mol
LogP7.69
Rot. Bonds10

About 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (PubChem CID 170329954) has the molecular formula C40H42ClN3O6 and a molecular weight of 696.24 g/mol. Its IUPAC name is 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
PubChem CID170329954
Molecular FormulaC40H42ClN3O6
Molecular Weight696.24 g/mol
Exact Mass695.28
IUPAC Name4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)c([C@H](O)C4CCN(c5ccc(C(=O)O)cc5)CC4)c3)cc2)CC1
InChIInChI=1S/C40H42ClN3O6/c1-2-50-40(49)29-19-23-44(24-20-29)34-14-10-32(11-15-34)42-38(46)30-7-16-35(26-3-8-31(41)9-4-26)36(25-30)37(45)27-17-21-43(22-18-27)33-12-5-28(6-13-33)39(47)48/h3-16,25,27,29,37,45H,2,17-24H2,1H3,(H,42,46)(H,47,48)/t37-/m1/s1
InChIKeyDJUOHNDCVCUCQT-DIPNUNPCSA-N
XLogP7.69
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.24
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid
CID 174145112
4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 170102385
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
ethyl 1-[5-[(3-methyl-4-phenylphenyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 59318171
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
CID 66723574
1-[4-[[4-(4-chlorophenyl)-3-[(R)-hydroxy-[1-[4-[[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]benzoyl]amino]phenyl]piperidine-2-carboxylic acid
CID 170329648
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (CID 170329954) is 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is CCOC(=O)C1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)c([C@H](O)C4CCN(c5ccc(C(=O)O)cc5)CC4)c3)cc2)CC1.
What is the InChIKey of 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The InChIKey is DJUOHNDCVCUCQT-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H42ClN3O6/c1-2-50-40(49)29-19-23-44(24-20-29)34-14-10-32(11-15-34)42-38(46)30-7-16-35(26-3-8-31(41)9-4-26)36(25-30)37(45)27-17-21-43(22-18-27)33-12-5-28(6-13-33)39(47)48/h3-16,25,27,29,37,45H,2,17-24H2,1H3,(H,42,46)(H,47,48)/t37-/m1/s1.
What are the key properties of 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid has a molecular weight of 696.24 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 170329954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).