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

C27H39FN6O3 — CID 58355580

IUPAC5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
SMILESCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C27H39FN6O3/c1-4-5-9-24-25(30-31-34(24)23-10-7-6-8-22(23)28)27(36)33(18-19(2)3)21-15-20(16-29-17-21)26(35)32-11-13-37-14-12-32/h6-8,10,19-21,29H,4-5,9,11-18H2,1-3H3/t20-,21+/m1/s1
InChIKeyUSRGCUAQZYVZEL-RTWAWAEBSA-N
MW514.65 g/mol
LogP2.68
Rot. Bonds9

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

5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide (PubChem CID 58355580) has the molecular formula C27H39FN6O3 and a molecular weight of 514.65 g/mol. Its IUPAC name is 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
PubChem CID58355580
Molecular FormulaC27H39FN6O3
Molecular Weight514.65 g/mol
Exact Mass514.31
IUPAC Name5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
SMILESCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C27H39FN6O3/c1-4-5-9-24-25(30-31-34(24)23-10-7-6-8-22(23)28)27(36)33(18-19(2)3)21-15-20(16-29-17-21)26(35)32-11-13-37-14-12-32/h6-8,10,19-21,29H,4-5,9,11-18H2,1-3H3/t20-,21+/m1/s1
InChIKeyUSRGCUAQZYVZEL-RTWAWAEBSA-N
XLogP2.68
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide (CID 58355580) is 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide is CCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F.
What is the InChIKey of 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is USRGCUAQZYVZEL-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H39FN6O3/c1-4-5-9-24-25(30-31-34(24)23-10-7-6-8-22(23)28)27(36)33(18-19(2)3)21-15-20(16-29-17-21)26(35)32-11-13-37-14-12-32/h6-8,10,19-21,29H,4-5,9,11-18H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide?
5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 58355580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).