4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid

C22H17ClF3N3O3 — CID 158424929

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1c(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1C(=O)O
InChIInChI=1S/C22H17ClF3N3O3/c1-2-15-16(9-10-27-19(15)20(30)31)12-3-5-13(6-4-12)28-21(32)29-14-7-8-18(23)17(11-14)22(24,25)26/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyHAXWZORGQCZIOS-UHFFFAOYSA-N
MW463.84 g/mol
LogP6.33
Rot. Bonds5

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 158424929) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
PubChem CID158424929
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1c(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1C(=O)O
InChIInChI=1S/C22H17ClF3N3O3/c1-2-15-16(9-10-27-19(15)20(30)31)12-3-5-13(6-4-12)28-21(32)29-14-7-8-18(23)17(11-14)22(24,25)26/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyHAXWZORGQCZIOS-UHFFFAOYSA-N
XLogP6.33
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 162316382
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
3-chloro-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 71542471
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-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid (CID 158424929) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid is CCc1c(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1C(=O)O.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid?
The InChIKey is HAXWZORGQCZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-2-15-16(9-10-27-19(15)20(30)31)12-3-5-13(6-4-12)28-21(32)29-14-7-8-18(23)17(11-14)22(24,25)26/h3-11H,2H2,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 463.84 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 158424929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).