1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

C20H18ClF2N3O — CID 136554205

IUPAC1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)NCCC2CC2(F)F)cc1Cl
InChIInChI=1S/C20H18ClF2N3O/c21-18-10-15(26-19(27)25-9-8-14-11-20(14,22)23)6-7-16(18)17(12-24)13-4-2-1-3-5-13/h1-7,10,14,17H,8-9,11H2,(H2,25,26,27)
InChIKeyKXUZEXXKBKGRLV-UHFFFAOYSA-N
MW389.83 g/mol
LogP5.16
Rot. Bonds6

About 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (PubChem CID 136554205) has the molecular formula C20H18ClF2N3O and a molecular weight of 389.83 g/mol. Its IUPAC name is 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
PubChem CID136554205
Molecular FormulaC20H18ClF2N3O
Molecular Weight389.83 g/mol
Exact Mass389.11
IUPAC Name1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)NCCC2CC2(F)F)cc1Cl
InChIInChI=1S/C20H18ClF2N3O/c21-18-10-15(26-19(27)25-9-8-14-11-20(14,22)23)6-7-16(18)17(12-24)13-4-2-1-3-5-13/h1-7,10,14,17H,8-9,11H2,(H2,25,26,27)
InChIKeyKXUZEXXKBKGRLV-UHFFFAOYSA-N
XLogP5.16
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea with MolForge

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Related Compounds

1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
CID 9094173
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 7831004
1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 167820267
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
1-[2-[(1R)-2,2-dichlorocyclopropyl]ethyl]-3-phenylurea
CID 6929498
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55779446
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55779869

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The IUPAC name of 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (CID 136554205) is 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The canonical SMILES for 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is N#CC(c1ccccc1)c1ccc(NC(=O)NCCC2CC2(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The InChIKey is KXUZEXXKBKGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O/c21-18-10-15(26-19(27)25-9-8-14-11-20(14,22)23)6-7-16(18)17(12-24)13-4-2-1-3-5-13/h1-7,10,14,17H,8-9,11H2,(H2,25,26,27).
What are the key properties of 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea has a molecular weight of 389.83 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is sourced from PubChem (CID 136554205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).