1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea

C19H21ClF3N3O — CID 71038616

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
SMILESCCC(C)(C)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21ClF3N3O/c1-4-18(2,3)26-13-7-5-12(6-8-13)24-17(27)25-14-9-10-16(20)15(11-14)19(21,22)23/h5-11,26H,4H2,1-3H3,(H2,24,25,27)
InChIKeyYGAWBJPZWMAZQR-UHFFFAOYSA-N
MW399.84 g/mol
LogP6.60
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea (PubChem CID 71038616) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
PubChem CID71038616
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
SMILESCCC(C)(C)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21ClF3N3O/c1-4-18(2,3)26-13-7-5-12(6-8-13)24-17(27)25-14-9-10-16(20)15(11-14)19(21,22)23/h5-11,26H,4H2,1-3H3,(H2,24,25,27)
InChIKeyYGAWBJPZWMAZQR-UHFFFAOYSA-N
XLogP6.60
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
CID 166633079
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33165211
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea (CID 71038616) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea is CCC(C)(C)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea?
The InChIKey is YGAWBJPZWMAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-4-18(2,3)26-13-7-5-12(6-8-13)24-17(27)25-14-9-10-16(20)15(11-14)19(21,22)23/h5-11,26H,4H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea has a molecular weight of 399.84 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea is sourced from PubChem (CID 71038616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).