3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C23H22ClF3N6O3 — CID 156742166

IUPAC3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCOC1CN(C(=O)c2ccc(-n3nc(C)nc3[C@H](C)NC(=O)c3cc(Cl)cc(C(F)(F)F)c3)nc2)C1
InChIInChI=1S/C23H22ClF3N6O3/c1-12(29-21(34)15-6-16(23(25,26)27)8-17(24)7-15)20-30-13(2)31-33(20)19-5-4-14(9-28-19)22(35)32-10-18(11-32)36-3/h4-9,12,18H,10-11H2,1-3H3,(H,29,34)/t12-/m0/s1
InChIKeyNNVWQJIOXWEEOA-LBPRGKRZSA-N
MW522.92 g/mol
LogP3.60
Rot. Bonds6

About 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 156742166) has the molecular formula C23H22ClF3N6O3 and a molecular weight of 522.92 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID156742166
Molecular FormulaC23H22ClF3N6O3
Molecular Weight522.92 g/mol
Exact Mass522.14
IUPAC Name3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCOC1CN(C(=O)c2ccc(-n3nc(C)nc3[C@H](C)NC(=O)c3cc(Cl)cc(C(F)(F)F)c3)nc2)C1
InChIInChI=1S/C23H22ClF3N6O3/c1-12(29-21(34)15-6-16(23(25,26)27)8-17(24)7-15)20-30-13(2)31-33(20)19-5-4-14(9-28-19)22(35)32-10-18(11-32)36-3/h4-9,12,18H,10-11H2,1-3H3,(H,29,34)/t12-/m0/s1
InChIKeyNNVWQJIOXWEEOA-LBPRGKRZSA-N
XLogP3.60
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 156742124
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 164936041
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 164936087
methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 165177589
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978
N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 167677596
3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156742126
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 156742166) is 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is COC1CN(C(=O)c2ccc(-n3nc(C)nc3[C@H](C)NC(=O)c3cc(Cl)cc(C(F)(F)F)c3)nc2)C1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NNVWQJIOXWEEOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3/c1-12(29-21(34)15-6-16(23(25,26)27)8-17(24)7-15)20-30-13(2)31-33(20)19-5-4-14(9-28-19)22(35)32-10-18(11-32)36-3/h4-9,12,18H,10-11H2,1-3H3,(H,29,34)/t12-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 522.92 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156742166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).