4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide

C28H20ClF3N4O3 — CID 148642856

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2cccc(C(=O)Cc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H20ClF3N4O3/c29-24-11-10-22(15-23(24)28(30,31)32)36-27(39)35-20-8-6-18(7-9-20)26(38)34-21-5-1-4-19(14-21)25(37)13-17-3-2-12-33-16-17/h1-12,14-16H,13H2,(H,34,38)(H2,35,36,39)
InChIKeyNKJKHQMWPVHZDN-UHFFFAOYSA-N
MW552.94 g/mol
LogP7.08
Rot. Bonds7

About 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide

4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide (PubChem CID 148642856) has the molecular formula C28H20ClF3N4O3 and a molecular weight of 552.94 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
PubChem CID148642856
Molecular FormulaC28H20ClF3N4O3
Molecular Weight552.94 g/mol
Exact Mass552.12
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2cccc(C(=O)Cc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H20ClF3N4O3/c29-24-11-10-22(15-23(24)28(30,31)32)36-27(39)35-20-8-6-18(7-9-20)26(38)34-21-5-1-4-19(14-21)25(37)13-17-3-2-12-33-16-17/h1-12,14-16H,13H2,(H,34,38)(H2,35,36,39)
InChIKeyNKJKHQMWPVHZDN-UHFFFAOYSA-N
XLogP7.08
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
N-[4-chloro-3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 142343699
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224318
1-N,3-N-bis[4-chloro-3-(trifluoromethyl)phenyl]-5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methoxy]benzene-1,3-dicarboxamide
CID 10191103
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 110625480

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide (CID 148642856) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)Nc2cccc(C(=O)Cc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide?
The InChIKey is NKJKHQMWPVHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O3/c29-24-11-10-22(15-23(24)28(30,31)32)36-27(39)35-20-8-6-18(7-9-20)26(38)34-21-5-1-4-19(14-21)25(37)13-17-3-2-12-33-16-17/h1-12,14-16H,13H2,(H,34,38)(H2,35,36,39).
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide?
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide has a molecular weight of 552.94 g/mol, XLogP of 7.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide is sourced from PubChem (CID 148642856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).