but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide

About but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide

but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 68665034) has the molecular formula C30H41FN6O7 and a molecular weight of 616.69 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name	but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide
PubChem CID	68665034
Molecular Formula	C30H41FN6O7
Molecular Weight	616.69 g/mol
Exact Mass	616.30
IUPAC Name	but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide
SMILES	CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C(O)C=CC(=O)O
InChI	InChI=1S/C26H37FN6O3.C4H4O4/c1-17(2)16-32(20-13-19(14-28-15-20)25(34)31-9-11-36-12-10-31)26(35)23-24(18(3)4)33(30-29-23)22-8-6-5-7-21(22)27;5-3(6)1-2-4(7)8/h5-8,17-20,28H,9-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t19-,20+;/m1./s1
InChIKey	JKENTXJNWWZESB-FDOHDBATSA-N
XLogP	2.18
TPSA	167.19 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide?

The IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide (CID 68665034) is but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide.

What is the SMILES notation for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide?

The canonical SMILES for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide is CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide?

The InChIKey is JKENTXJNWWZESB-FDOHDBATSA-N. The full InChI is InChI=1S/C26H37FN6O3.C4H4O4/c1-17(2)16-32(20-13-19(14-28-15-20)25(34)31-9-11-36-12-10-31)26(35)23-24(18(3)4)33(30-29-23)22-8-6-5-7-21(22)27;5-3(6)1-2-4(7)8/h5-8,17-20,28H,9-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t19-,20+;/m1./s1.

What are the key properties of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide?

but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 68665034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).