1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H40F3N5O6 — CID 67320918

IUPAC1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O4.C2HF3O2/c1-19(2)18-31(21-15-20(16-27-17-21)25(32)29-10-13-35-14-11-29)26(33)24-28-22-7-4-5-8-23(22)30(24)9-6-12-34-3;3-2(4,5)1(6)7/h4-5,7-8,19-21,27H,6,9-18H2,1-3H3;(H,6,7)/t20-,21+;/m1./s1
InChIKeyTWFJLTFGVHQRJF-BHDTVMLSSA-N
MW599.65 g/mol
LogP2.64
Rot. Bonds9

About 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67320918) has the molecular formula C28H40F3N5O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67320918
Molecular FormulaC28H40F3N5O6
Molecular Weight599.65 g/mol
Exact Mass599.29
IUPAC Name1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O4.C2HF3O2/c1-19(2)18-31(21-15-20(16-27-17-21)25(32)29-10-13-35-14-11-29)26(33)24-28-22-7-4-5-8-23(22)30(24)9-6-12-34-3;3-2(4,5)1(6)7/h4-5,7-8,19-21,27H,6,9-18H2,1-3H3;(H,6,7)/t20-,21+;/m1./s1
InChIKeyTWFJLTFGVHQRJF-BHDTVMLSSA-N
XLogP2.64
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67320918) is 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TWFJLTFGVHQRJF-BHDTVMLSSA-N. The full InChI is InChI=1S/C26H39N5O4.C2HF3O2/c1-19(2)18-31(21-15-20(16-27-17-21)25(32)29-10-13-35-14-11-29)26(33)24-28-22-7-4-5-8-23(22)30(24)9-6-12-34-3;3-2(4,5)1(6)7/h4-5,7-8,19-21,27H,6,9-18H2,1-3H3;(H,6,7)/t20-,21+;/m1./s1.
What are the key properties of 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.65 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67320918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).