4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

C33H37ClN4O3 — CID 98338176

IUPAC4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
SMILESCC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C33H37ClN4O3/c1-2-28(24-9-5-3-6-10-24)32(40)38-21-19-36(20-22-38)30-16-15-27(35-31(39)25-11-13-26(34)14-12-25)23-29(30)33(41)37-17-7-4-8-18-37/h3,5-6,9-16,23,28H,2,4,7-8,17-22H2,1H3,(H,35,39)/t28-/m1/s1
InChIKeyAHVFTVDIKGOQNJ-MUUNZHRXSA-N
MW573.14 g/mol
LogP6.06
Rot. Bonds7

About 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 98338176) has the molecular formula C33H37ClN4O3 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
PubChem CID98338176
Molecular FormulaC33H37ClN4O3
Molecular Weight573.14 g/mol
Exact Mass572.26
IUPAC Name4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
SMILESCC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C33H37ClN4O3/c1-2-28(24-9-5-3-6-10-24)32(40)38-21-19-36(20-22-38)30-16-15-27(35-31(39)25-11-13-26(34)14-12-25)23-29(30)33(41)37-17-7-4-8-18-37/h3,5-6,9-16,23,28H,2,4,7-8,17-22H2,1H3,(H,35,39)/t28-/m1/s1
InChIKeyAHVFTVDIKGOQNJ-MUUNZHRXSA-N
XLogP6.06
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 93139472
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 93144697
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678148
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
4-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059310
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 98338176) is 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is CC[C@@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)N2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?
The InChIKey is AHVFTVDIKGOQNJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H37ClN4O3/c1-2-28(24-9-5-3-6-10-24)32(40)38-21-19-36(20-22-38)30-16-15-27(35-31(39)25-11-13-26(34)14-12-25)23-29(30)33(41)37-17-7-4-8-18-37/h3,5-6,9-16,23,28H,2,4,7-8,17-22H2,1H3,(H,35,39)/t28-/m1/s1.
What are the key properties of 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 573.14 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 98338176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).