2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

C26H30Cl2FN5O — CID 90031530

IUPAC2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESCC(C)c1cnc(-c2cc(NC(=O)c3cc(F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3Cl)ccc2Cl)[nH]1
InChIInChI=1S/C26H30Cl2FN5O/c1-14(2)23-11-30-25(32-23)18-8-17(6-7-20(18)27)31-26(35)19-9-22(29)24(10-21(19)28)34-12-15(3)33(5)16(4)13-34/h6-11,14-16H,12-13H2,1-5H3,(H,30,32)(H,31,35)/t15-,16+
InChIKeyCBLFCDNFQJWZLB-IYBDPMFKSA-N
MW518.46 g/mol
LogP6.43
Rot. Bonds5

About 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (PubChem CID 90031530) has the molecular formula C26H30Cl2FN5O and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
PubChem CID90031530
Molecular FormulaC26H30Cl2FN5O
Molecular Weight518.46 g/mol
Exact Mass517.18
IUPAC Name2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESCC(C)c1cnc(-c2cc(NC(=O)c3cc(F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3Cl)ccc2Cl)[nH]1
InChIInChI=1S/C26H30Cl2FN5O/c1-14(2)23-11-30-25(32-23)18-8-17(6-7-20(18)27)31-26(35)19-9-22(29)24(10-21(19)28)34-12-15(3)33(5)16(4)13-34/h6-11,14-16H,12-13H2,1-5H3,(H,30,32)(H,31,35)/t15-,16+
InChIKeyCBLFCDNFQJWZLB-IYBDPMFKSA-N
XLogP6.43
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031278
2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90030916
2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
CID 139414605
N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031315
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
CID 90031318
2-chloro-N-[4-chloro-3-(5-cyclohexa-1,3-dien-1-yl-1H-imidazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 71131190
2,4-dichloro-5-fluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 52701753
2-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186261
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-methyl-3-propan-2-yloxybenzamide
CID 58006451
2-chloro-N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 58006484

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (CID 90031530) is 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is CC(C)c1cnc(-c2cc(NC(=O)c3cc(F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3Cl)ccc2Cl)[nH]1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The InChIKey is CBLFCDNFQJWZLB-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O/c1-14(2)23-11-30-25(32-23)18-8-17(6-7-20(18)27)31-26(35)19-9-22(29)24(10-21(19)28)34-12-15(3)33(5)16(4)13-34/h6-11,14-16H,12-13H2,1-5H3,(H,30,32)(H,31,35)/t15-,16+.
What are the key properties of 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide has a molecular weight of 518.46 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 90031530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).