1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

C17H21F3N4OS — CID 94653142

IUPAC1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c([C@@H](C)NC(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)s1
InChIInChI=1S/C17H21F3N4OS/c1-9-15(26-11(3)21-9)10(2)22-16(25)23-14-7-6-12(24(4)5)8-13(14)17(18,19)20/h6-8,10H,1-5H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyCQNAWVPNKMIHBU-SNVBAGLBSA-N
MW386.44 g/mol
LogP4.73
Rot. Bonds4

About 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea

1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (PubChem CID 94653142) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
PubChem CID94653142
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea
SMILESCc1nc(C)c([C@@H](C)NC(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)s1
InChIInChI=1S/C17H21F3N4OS/c1-9-15(26-11(3)21-9)10(2)22-16(25)23-14-7-6-12(24(4)5)8-13(14)17(18,19)20/h6-8,10H,1-5H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyCQNAWVPNKMIHBU-SNVBAGLBSA-N
XLogP4.73
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea (CID 94653142) is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is Cc1nc(C)c([C@@H](C)NC(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)s1.
What is the InChIKey of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
The InChIKey is CQNAWVPNKMIHBU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-9-15(26-11(3)21-9)10(2)22-16(25)23-14-7-6-12(24(4)5)8-13(14)17(18,19)20/h6-8,10H,1-5H3,(H2,22,23,25)/t10-/m1/s1.
What are the key properties of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea?
1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea has a molecular weight of 386.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]urea is sourced from PubChem (CID 94653142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).