6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

C20H21ClF3N3O3 — CID 44570576

IUPAC6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIInChI=1S/C20H21ClF3N3O3/c1-29-17-3-2-13(21)8-16(17)27-18-9-15(20(22,23)24)14(11-25-18)19(28)26-10-12-4-6-30-7-5-12/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyKMMNRCMXKWDRNS-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.66
Rot. Bonds6

About 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 44570576) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID44570576
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIInChI=1S/C20H21ClF3N3O3/c1-29-17-3-2-13(21)8-16(17)27-18-9-15(20(22,23)24)14(11-25-18)19(28)26-10-12-4-6-30-7-5-12/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyKMMNRCMXKWDRNS-UHFFFAOYSA-N
XLogP4.66
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343
2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10526964
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
1-(1-(6-Chloronicotinoyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780165
[2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10550225
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N-methylpyridine-3-carboxamide
CID 10786203
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 44586134
2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586147
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586154

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (CID 44570576) is 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1.
What is the InChIKey of 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KMMNRCMXKWDRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c1-29-17-3-2-13(21)8-16(17)27-18-9-15(20(22,23)24)14(11-25-18)19(28)26-10-12-4-6-30-7-5-12/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 443.85 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 44570576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).