4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid

C13H7ClF3N3O4 — CID 167906608

IUPAC4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid
SMILESO=C(Nc1ccnc(C(=O)O)n1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H7ClF3N3O4/c14-7-5-6(1-2-8(7)24-13(15,16)17)11(21)20-9-3-4-18-10(19-9)12(22)23/h1-5H,(H,22,23)(H,18,19,20,21)
InChIKeySFCRMYWTBVCQPQ-UHFFFAOYSA-N
MW361.66 g/mol
LogP2.98
Rot. Bonds4

About 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid

4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid (PubChem CID 167906608) has the molecular formula C13H7ClF3N3O4 and a molecular weight of 361.66 g/mol. Its IUPAC name is 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid
PubChem CID167906608
Molecular FormulaC13H7ClF3N3O4
Molecular Weight361.66 g/mol
Exact Mass361.01
IUPAC Name4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid
SMILESO=C(Nc1ccnc(C(=O)O)n1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H7ClF3N3O4/c14-7-5-6(1-2-8(7)24-13(15,16)17)11(21)20-9-3-4-18-10(19-9)12(22)23/h1-5H,(H,22,23)(H,18,19,20,21)
InChIKeySFCRMYWTBVCQPQ-UHFFFAOYSA-N
XLogP2.98
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
CID 134142257
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
3-chloro-N-[1-[2-methyl-6-(2-oxopropyl)-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 157398028
2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
CID 123398420
6-[(3,4-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 61317958
[3-chloro-4-(trifluoromethoxy)phenyl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 162509734
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
3-chloro-N-(5-iodo-6-methyl-2-pyridinyl)-4-methoxybenzamide
CID 1296785
N-(5-bromo-6-methyl-2-pyridinyl)-3-chloro-4-methoxybenzamide
CID 1396763
3-chloro-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 130089873
6-[[3-chloro-4-methoxy-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 67041574
3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385340

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid (CID 167906608) is 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid is O=C(Nc1ccnc(C(=O)O)n1)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid?
The InChIKey is SFCRMYWTBVCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O4/c14-7-5-6(1-2-8(7)24-13(15,16)17)11(21)20-9-3-4-18-10(19-9)12(22)23/h1-5H,(H,22,23)(H,18,19,20,21).
What are the key properties of 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid?
4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid has a molecular weight of 361.66 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167906608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).