1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride

C19H18ClF3N4O3 — CID 71087061

IUPAC1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride
SMILESCl.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIInChI=1S/C19H17F3N4O3.ClH/c20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22;/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1H/t17-;/m0./s1
InChIKeyDPPSTAUOCGKCON-LMOVPXPDSA-N
MW442.83 g/mol
LogP4.03
Rot. Bonds5

About 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride

1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride (PubChem CID 71087061) has the molecular formula C19H18ClF3N4O3 and a molecular weight of 442.83 g/mol. Its IUPAC name is 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride
PubChem CID71087061
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.83 g/mol
Exact Mass442.10
IUPAC Name1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride
SMILESCl.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIInChI=1S/C19H17F3N4O3.ClH/c20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22;/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1H/t17-;/m0./s1
InChIKeyDPPSTAUOCGKCON-LMOVPXPDSA-N
XLogP4.03
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride?
The IUPAC name of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride (CID 71087061) is 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride is Cl.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1.
What is the InChIKey of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride?
The InChIKey is DPPSTAUOCGKCON-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H17F3N4O3.ClH/c20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22;/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1H/t17-;/m0./s1.
What are the key properties of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride?
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride has a molecular weight of 442.83 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 71087061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).