3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide

C19H17ClF3N7O2 — CID 10389868

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C19H17ClF3N7O2/c1-24-16(31)7-3-10-2-6-15(12(8-10)17-27-29-30-28-17)26-18(32)25-11-4-5-14(20)13(9-11)19(21,22)23/h2,4-6,8-9H,3,7H2,1H3,(H,24,31)(H2,25,26,32)(H,27,28,29,30)
InChIKeyPLDDFHBWQHYPJL-UHFFFAOYSA-N
MW467.84 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide (PubChem CID 10389868) has the molecular formula C19H17ClF3N7O2 and a molecular weight of 467.84 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide
PubChem CID10389868
Molecular FormulaC19H17ClF3N7O2
Molecular Weight467.84 g/mol
Exact Mass467.11
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C19H17ClF3N7O2/c1-24-16(31)7-3-10-2-6-15(12(8-10)17-27-29-30-28-17)26-18(32)25-11-4-5-14(20)13(9-11)19(21,22)23/h2,4-6,8-9H,3,7H2,1H3,(H,24,31)(H2,25,26,32)(H,27,28,29,30)
InChIKeyPLDDFHBWQHYPJL-UHFFFAOYSA-N
XLogP3.86
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N,N-dimethylpropanamide
CID 67043382
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11177530
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea
CID 10460651
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenoxy]acetamide
CID 67161060
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide (CID 10389868) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide?
The InChIKey is PLDDFHBWQHYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N7O2/c1-24-16(31)7-3-10-2-6-15(12(8-10)17-27-29-30-28-17)26-18(32)25-11-4-5-14(20)13(9-11)19(21,22)23/h2,4-6,8-9H,3,7H2,1H3,(H,24,31)(H2,25,26,32)(H,27,28,29,30).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide has a molecular weight of 467.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide is sourced from PubChem (CID 10389868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).