N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide

C23H17ClF3N7O2 — CID 166324579

IUPACN-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C23H17ClF3N7O2/c24-16-7-8-18(28-11-16)32-21(35)14-4-2-6-17(10-14)31-22(36)33-19(20-29-12-30-34-20)13-3-1-5-15(9-13)23(25,26)27/h1-12,19H,(H,28,32,35)(H,29,30,34)(H2,31,33,36)
InChIKeyDDTBQQRSVWIAIU-UHFFFAOYSA-N
MW515.88 g/mol
LogP5.04
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide

N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide (PubChem CID 166324579) has the molecular formula C23H17ClF3N7O2 and a molecular weight of 515.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
PubChem CID166324579
Molecular FormulaC23H17ClF3N7O2
Molecular Weight515.88 g/mol
Exact Mass515.11
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C23H17ClF3N7O2/c24-16-7-8-18(28-11-16)32-21(35)14-4-2-6-17(10-14)31-22(36)33-19(20-29-12-30-34-20)13-3-1-5-15(9-13)23(25,26)27/h1-12,19H,(H,28,32,35)(H,29,30,34)(H2,31,33,36)
InChIKeyDDTBQQRSVWIAIU-UHFFFAOYSA-N
XLogP5.04
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.88
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
CID 166355415
N-[3-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 75370264
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
3-acetamido-N-(5-chloro-2-pyridinyl)benzamide
CID 13177093
2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
CID 127265777
N-(5-chloro-2-pyridinyl)-3-[[2-(dimethylamino)-1-(4-methylphenyl)ethyl]carbamoylamino]benzamide
CID 166355447
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
CID 166355397
3-hydroxy-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 167895138
1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166234162
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
N-(4-chloro-2-pyridinyl)-3-(trifluoromethyl)benzamide
CID 115626766

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide (CID 166324579) is N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide?
The InChIKey is DDTBQQRSVWIAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O2/c24-16-7-8-18(28-11-16)32-21(35)14-4-2-6-17(10-14)31-22(36)33-19(20-29-12-30-34-20)13-3-1-5-15(9-13)23(25,26)27/h1-12,19H,(H,28,32,35)(H,29,30,34)(H2,31,33,36).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide?
N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide has a molecular weight of 515.88 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide is sourced from PubChem (CID 166324579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).