3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide

C26H25F4N3O4S — CID 70663509

IUPAC3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)CCN2CCC2)c1
InChIInChI=1S/C26H25F4N3O4S/c1-32(23-16-31-7-6-21(23)22-5-4-19(27)15-24(22)37-2)25(34)17-12-18(26(28,29)30)14-20(13-17)38(35,36)11-10-33-8-3-9-33/h4-7,12-16H,3,8-11H2,1-2H3
InChIKeyNVXLXKCTJHBZGQ-UHFFFAOYSA-N
MW551.56 g/mol
LogP4.67
Rot. Bonds8

About 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide

3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 70663509) has the molecular formula C26H25F4N3O4S and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID70663509
Molecular FormulaC26H25F4N3O4S
Molecular Weight551.56 g/mol
Exact Mass551.15
IUPAC Name3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)CCN2CCC2)c1
InChIInChI=1S/C26H25F4N3O4S/c1-32(23-16-31-7-6-21(23)22-5-4-19(27)15-24(22)37-2)25(34)17-12-18(26(28,29)30)14-20(13-17)38(35,36)11-10-33-8-3-9-33/h4-7,12-16H,3,8-11H2,1-2H3
InChIKeyNVXLXKCTJHBZGQ-UHFFFAOYSA-N
XLogP4.67
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 71744792
3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethoxy)benzamide
CID 70663308
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
N-[4-(3-chloro-2-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670733
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 70663509) is 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)CCN2CCC2)c1.
What is the InChIKey of 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is NVXLXKCTJHBZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4S/c1-32(23-16-31-7-6-21(23)22-5-4-19(27)15-24(22)37-2)25(34)17-12-18(26(28,29)30)14-20(13-17)38(35,36)11-10-33-8-3-9-33/h4-7,12-16H,3,8-11H2,1-2H3.
What are the key properties of 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide?
3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 551.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).