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

C27H31ClFN5O — CID 90031278

IUPACN-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(-c3ncc(C4CC4)[nH]3)c2)ccc(N2C[C@@H](C)N(C)[C@@H](C)C2)c1F
InChIInChI=1S/C27H31ClFN5O/c1-15-13-34(14-16(2)33(15)4)24-10-8-20(17(3)25(24)29)27(35)31-19-7-9-22(28)21(11-19)26-30-12-23(32-26)18-5-6-18/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,30,32)(H,31,35)/t15-,16+
InChIKeyHFEXNZLIQACQIP-IYBDPMFKSA-N
MW496.03 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 90031278) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
PubChem CID90031278
Molecular FormulaC27H31ClFN5O
Molecular Weight496.03 g/mol
Exact Mass495.22
IUPAC NameN-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(-c3ncc(C4CC4)[nH]3)c2)ccc(N2C[C@@H](C)N(C)[C@@H](C)C2)c1F
InChIInChI=1S/C27H31ClFN5O/c1-15-13-34(14-16(2)33(15)4)24-10-8-20(17(3)25(24)29)27(35)31-19-7-9-22(28)21(11-19)26-30-12-23(32-26)18-5-6-18/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,30,32)(H,31,35)/t15-,16+
InChIKeyHFEXNZLIQACQIP-IYBDPMFKSA-N
XLogP5.84
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)Nc2ccc(Cl)c(-c3ncc(C4CC4)[nH]3)c2)ccc(N2C[C@@H](C)N(C)[C@@H](C)C2)c1F.
What is the InChIKey of 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?
The InChIKey is HFEXNZLIQACQIP-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c1-15-13-34(14-16(2)33(15)4)24-10-8-20(17(3)25(24)29)27(35)31-19-7-9-22(28)21(11-19)26-30-12-23(32-26)18-5-6-18/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,30,32)(H,31,35)/t15-,16+.
What are the key properties of 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?
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 has a molecular weight of 496.03 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90031278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).