1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C20H11ClF4N4O — CID 87279969

IUPAC1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1c(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)ccnc1Cl
InChIInChI=1S/C20H11ClF4N4O/c21-18-15(10-26)14(7-8-27-18)11-1-3-12(4-2-11)28-19(30)29-13-5-6-17(22)16(9-13)20(23,24)25/h1-9H,(H2,28,29,30)
InChIKeyOLQGFGLATDAJPX-UHFFFAOYSA-N
MW434.78 g/mol
LogP6.08
Rot. Bonds3

About 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 87279969) has the molecular formula C20H11ClF4N4O and a molecular weight of 434.78 g/mol. Its IUPAC name is 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID87279969
Molecular FormulaC20H11ClF4N4O
Molecular Weight434.78 g/mol
Exact Mass434.06
IUPAC Name1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1c(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)ccnc1Cl
InChIInChI=1S/C20H11ClF4N4O/c21-18-15(10-26)14(7-8-27-18)11-1-3-12(4-2-11)28-19(30)29-13-5-6-17(22)16(9-13)20(23,24)25/h1-9H,(H2,28,29,30)
InChIKeyOLQGFGLATDAJPX-UHFFFAOYSA-N
XLogP6.08
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.78
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-(3-fluorophenyl)urea
CID 87528413
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
CID 158424929
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 66681573
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
1-[4-[3-amino-7-(trifluoromethoxy)-1,2-benzoxazol-4-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856993
1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69132148
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 87279969) is 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1c(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)ccnc1Cl.
What is the InChIKey of 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OLQGFGLATDAJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N4O/c21-18-15(10-26)14(7-8-27-18)11-1-3-12(4-2-11)28-19(30)29-13-5-6-17(22)16(9-13)20(23,24)25/h1-9H,(H2,28,29,30).
What are the key properties of 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 434.78 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87279969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).