N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide

C27H22ClF3N4O — CID 143140287

IUPACN-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide
SMILESC/C1=C/N=C(c2cccnc2Nc2cc(C(=O)Nc3cccc(Cl)c3)ccc2C(F)(F)F)\C=C/CC1
InChIInChI=1S/C27H22ClF3N4O/c1-17-6-2-3-10-23(33-16-17)21-9-5-13-32-25(21)35-24-14-18(11-12-22(24)27(29,30)31)26(36)34-20-8-4-7-19(28)15-20/h3-5,7-16H,2,6H2,1H3,(H,32,35)(H,34,36)/b10-3-,17-16-,33-23+
InChIKeyDZFHCFCAFYSAKU-VZAAKAIBSA-N
MW510.95 g/mol
LogP7.79
Rot. Bonds5

About N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide

N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide (PubChem CID 143140287) has the molecular formula C27H22ClF3N4O and a molecular weight of 510.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide
PubChem CID143140287
Molecular FormulaC27H22ClF3N4O
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC NameN-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide
SMILESC/C1=C/N=C(c2cccnc2Nc2cc(C(=O)Nc3cccc(Cl)c3)ccc2C(F)(F)F)\C=C/CC1
InChIInChI=1S/C27H22ClF3N4O/c1-17-6-2-3-10-23(33-16-17)21-9-5-13-32-25(21)35-24-14-18(11-12-22(24)27(29,30)31)26(36)34-20-8-4-7-19(28)15-20/h3-5,7-16H,2,6H2,1H3,(H,32,35)(H,34,36)/b10-3-,17-16-,33-23+
InChIKeyDZFHCFCAFYSAKU-VZAAKAIBSA-N
XLogP7.79
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587779
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
N-[3-chloro-4-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 162607907
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
4-(3-acetamido-2-pyridinyl)-N-(3-chlorophenyl)benzamide
CID 46386362
N-(3-bromophenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(3-chlorophenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide;N-(3-methylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
CID 159223367
N-(3-chlorophenyl)-4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzamide
CID 46386385
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
4-amino-N-(3-chlorophenyl)-3-methylbenzamide
CID 16785313
N-(3-chlorophenyl)-2-(4-fluoroanilino)pyridine-3-carboxamide
CID 23632835
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092846

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide (CID 143140287) is N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide is C/C1=C/N=C(c2cccnc2Nc2cc(C(=O)Nc3cccc(Cl)c3)ccc2C(F)(F)F)\C=C/CC1.
What is the InChIKey of N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide?
The InChIKey is DZFHCFCAFYSAKU-VZAAKAIBSA-N. The full InChI is InChI=1S/C27H22ClF3N4O/c1-17-6-2-3-10-23(33-16-17)21-9-5-13-32-25(21)35-24-14-18(11-12-22(24)27(29,30)31)26(36)34-20-8-4-7-19(28)15-20/h3-5,7-16H,2,6H2,1H3,(H,32,35)(H,34,36)/b10-3-,17-16-,33-23+.
What are the key properties of N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide?
N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide has a molecular weight of 510.95 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 143140287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).