2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide

C18H19F3N4OS — CID 26323220

IUPAC2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H19F3N4OS/c1-27-17-14(5-2-8-22-17)16(26)24-13-4-3-9-25(11-13)15-7-6-12(10-23-15)18(19,20)21/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyJIINJUZQUYZCTI-ZDUSSCGKSA-N
MW396.44 g/mol
LogP3.62
Rot. Bonds4

About 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide

2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide (PubChem CID 26323220) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide
PubChem CID26323220
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H19F3N4OS/c1-27-17-14(5-2-8-22-17)16(26)24-13-4-3-9-25(11-13)15-7-6-12(10-23-15)18(19,20)21/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyJIINJUZQUYZCTI-ZDUSSCGKSA-N
XLogP3.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-methylsulfanyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 129355700
2-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142573
2-methylsulfanyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 99875589
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
2-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142758
1-propan-2-yl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]urea
CID 95714073
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
N-cyclopropyl-2-methylsulfanylpyridine-3-carboxamide
CID 26736800
4-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142833
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
4-propyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142595
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide (CID 26323220) is 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide is CSc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide?
The InChIKey is JIINJUZQUYZCTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-27-17-14(5-2-8-22-17)16(26)24-13-4-3-9-25(11-13)15-7-6-12(10-23-15)18(19,20)21/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide?
2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 26323220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).