[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H20F3N5OS — CID 118167440

IUPAC[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Sc2ccc(C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N5OS/c1-14-6-8-16(31-19-9-7-15(12-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,7,9-12,14,16H,6,8,13H2,1H3/t14-,16-/m1/s1
InChIKeyDOQWKFWVXJIZJO-GDBMZVCRSA-N
MW447.49 g/mol
LogP4.47
Rot. Bonds4

About [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118167440) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118167440
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Sc2ccc(C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N5OS/c1-14-6-8-16(31-19-9-7-15(12-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,7,9-12,14,16H,6,8,13H2,1H3/t14-,16-/m1/s1
InChIKeyDOQWKFWVXJIZJO-GDBMZVCRSA-N
XLogP4.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118167440) is [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Sc2ccc(C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DOQWKFWVXJIZJO-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-14-6-8-16(31-19-9-7-15(12-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,7,9-12,14,16H,6,8,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 447.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118167440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).