1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide

C25H35FN6O3S — CID 58355231

IUPAC1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
SMILESCSCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C25H35FN6O3S/c1-17(2)15-31(19-12-18(13-27-14-19)24(33)30-8-10-35-11-9-30)25(34)23-22(16-36-3)32(29-28-23)21-7-5-4-6-20(21)26/h4-7,17-19,27H,8-16H2,1-3H3/t18-,19+/m1/s1
InChIKeyZSVZIRHFLUGWJR-MOPGFXCFSA-N
MW518.66 g/mol
LogP2.20
Rot. Bonds8

About 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide

1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide (PubChem CID 58355231) has the molecular formula C25H35FN6O3S and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
PubChem CID58355231
Molecular FormulaC25H35FN6O3S
Molecular Weight518.66 g/mol
Exact Mass518.25
IUPAC Name1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
SMILESCSCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C25H35FN6O3S/c1-17(2)15-31(19-12-18(13-27-14-19)24(33)30-8-10-35-11-9-30)25(34)23-22(16-36-3)32(29-28-23)21-7-5-4-6-20(21)26/h4-7,17-19,27H,8-16H2,1-3H3/t18-,19+/m1/s1
InChIKeyZSVZIRHFLUGWJR-MOPGFXCFSA-N
XLogP2.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide (CID 58355231) is 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide is CSCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is ZSVZIRHFLUGWJR-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H35FN6O3S/c1-17(2)15-31(19-12-18(13-27-14-19)24(33)30-8-10-35-11-9-30)25(34)23-22(16-36-3)32(29-28-23)21-7-5-4-6-20(21)26/h4-7,17-19,27H,8-16H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-methylpropyl)-5-(methylsulfanylmethyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 58355231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).