N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C26H24ClF3N4O — CID 146371019

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3cccnc3C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C26H24ClF3N4O/c1-16-10-17(6-7-22(16)27)14-34-25(35)20-12-18(15-33-23-5-3-8-31-23)11-19(13-20)21-4-2-9-32-24(21)26(28,29)30/h2,4,6-7,9-13H,3,5,8,14-15H2,1H3,(H,31,33)(H,34,35)
InChIKeyISGMRSHKUHZIEN-UHFFFAOYSA-N
MW500.95 g/mol
LogP5.94
Rot. Bonds6

About N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146371019) has the molecular formula C26H24ClF3N4O and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146371019
Molecular FormulaC26H24ClF3N4O
Molecular Weight500.95 g/mol
Exact Mass500.16
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3cccnc3C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C26H24ClF3N4O/c1-16-10-17(6-7-22(16)27)14-34-25(35)20-12-18(15-33-23-5-3-8-31-23)11-19(13-20)21-4-2-9-32-24(21)26(28,29)30/h2,4,6-7,9-13H,3,5,8,14-15H2,1H3,(H,31,33)(H,34,35)
InChIKeyISGMRSHKUHZIEN-UHFFFAOYSA-N
XLogP5.94
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
CID 146370853
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
CID 146370933
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146370928
N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-methoxy-5-methylphenyl)benzamide
CID 146388353
N-[(3,4-dichlorophenyl)methyl]-3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 159580351
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146371044
N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide
CID 146371005
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 146457572
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
CID 146370944
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 146370787
3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 146370961
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 2727206

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146371019) is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3cccnc3C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is ISGMRSHKUHZIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O/c1-16-10-17(6-7-22(16)27)14-34-25(35)20-12-18(15-33-23-5-3-8-31-23)11-19(13-20)21-4-2-9-32-24(21)26(28,29)30/h2,4,6-7,9-13H,3,5,8,14-15H2,1H3,(H,31,33)(H,34,35).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 500.95 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146371019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).