3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide

C18H17ClF3N3O2 — CID 90676450

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17ClF3N3O2/c1-23-16(26)9-4-11-2-5-12(6-3-11)24-17(27)25-13-7-8-15(19)14(10-13)18(20,21)22/h2-3,5-8,10H,4,9H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyNMBXLUURCLBDFN-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.68
Rot. Bonds5

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide (PubChem CID 90676450) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
PubChem CID90676450
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17ClF3N3O2/c1-23-16(26)9-4-11-2-5-12(6-3-11)24-17(27)25-13-7-8-15(19)14(10-13)18(20,21)22/h2-3,5-8,10H,4,9H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyNMBXLUURCLBDFN-UHFFFAOYSA-N
XLogP4.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide
CID 10389868
3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-N-methylpropanamide
CID 54780838
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
CID 166633079
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide (CID 90676450) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide?
The InChIKey is NMBXLUURCLBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-23-16(26)9-4-11-2-5-12(6-3-11)24-17(27)25-13-7-8-15(19)14(10-13)18(20,21)22/h2-3,5-8,10H,4,9H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide has a molecular weight of 399.80 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 90676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).