3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid

C29H29Cl2N3O4 — CID 58258658

IUPAC3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cc(C(=O)O)cc3Cl)CC2)cc1
InChIInChI=1S/C29H29Cl2N3O4/c30-24-17-22(28(36)37)18-25(31)27(24)33-29(38)34-15-13-21(14-16-34)20-9-11-23(12-10-20)32-26(35)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,17-18,21H,4,7-8,13-16H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyVIWKHGLAYAAWEE-UHFFFAOYSA-N
MW554.47 g/mol
LogP7.06
Rot. Bonds8

About 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid

3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 58258658) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
PubChem CID58258658
Molecular FormulaC29H29Cl2N3O4
Molecular Weight554.47 g/mol
Exact Mass553.15
IUPAC Name3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cc(C(=O)O)cc3Cl)CC2)cc1
InChIInChI=1S/C29H29Cl2N3O4/c30-24-17-22(28(36)37)18-25(31)27(24)33-29(38)34-15-13-21(14-16-34)20-9-11-23(12-10-20)32-26(35)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,17-18,21H,4,7-8,13-16H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyVIWKHGLAYAAWEE-UHFFFAOYSA-N
XLogP7.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
4-[4-[(2-cyclohexylacetyl)amino]phenyl]-N-(2,6-dichlorophenyl)piperidine-1-carboxamide
CID 58258445
4-[3-(5-phenylpentanoylamino)phenyl]piperidine-1-carboxylic acid
CID 68865260
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-[4-[2-[[2,6-dichloro-4-(morpholine-4-carbonyl)phenyl]carbamoylamino]ethylamino]phenyl]-4-phenylbutanamide
CID 143903791
tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid (CID 58258658) is 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid is O=C(CCCc1ccccc1)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cc(C(=O)O)cc3Cl)CC2)cc1.
What is the InChIKey of 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is VIWKHGLAYAAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c30-24-17-22(28(36)37)18-25(31)27(24)33-29(38)34-15-13-21(14-16-34)20-9-11-23(12-10-20)32-26(35)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,17-18,21H,4,7-8,13-16H2,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 554.47 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58258658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).