N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

C27H29FN4O2 — CID 90204353

IUPACN-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C27H29FN4O2/c1-18-9-10-22(15-29-18)26(33)30-25-14-24(28)13-23(20(25)3)17-31-11-12-32(19(2)16-31)27(34)21-7-5-4-6-8-21/h4-10,13-15,19H,11-12,16-17H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyCWXPSLNIRHKKOC-IBGZPJMESA-N
MW460.55 g/mol
LogP4.44
Rot. Bonds5

About N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90204353) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
PubChem CID90204353
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC NameN-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C27H29FN4O2/c1-18-9-10-22(15-29-18)26(33)30-25-14-24(28)13-23(20(25)3)17-31-11-12-32(19(2)16-31)27(34)21-7-5-4-6-8-21/h4-10,13-15,19H,11-12,16-17H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyCWXPSLNIRHKKOC-IBGZPJMESA-N
XLogP4.44
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[5-fluoro-3-[[4-(3-fluoro-3-methylcyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90205340
(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 118542405
4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 129072146
cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542403
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 126712113
N-[2-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 90205327
N-[5-fluoro-2-methyl-3-[[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 90209896
5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 130201719
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
CID 118452243
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 118452299

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (CID 90204353) is N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is CWXPSLNIRHKKOC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18-9-10-22(15-29-18)26(33)30-25-14-24(28)13-23(20(25)3)17-31-11-12-32(19(2)16-31)27(34)21-7-5-4-6-8-21/h4-10,13-15,19H,11-12,16-17H2,1-3H3,(H,30,33)/t19-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90204353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).