(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C32H37FN4O2 — CID 66791568

IUPAC(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H37FN4O2/c1-23(19-24-10-12-25(13-11-24)26-14-15-34-30(33)21-26)20-31(38)36-16-5-7-27(22-36)32-35-28-8-3-4-9-29(28)37(32)17-6-18-39-2/h3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3/t23-,27-/m1/s1
InChIKeyNQCQIDMBEFGSQL-YIXXDRMTSA-N
MW528.67 g/mol
LogP6.25
Rot. Bonds10

About (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791568) has the molecular formula C32H37FN4O2 and a molecular weight of 528.67 g/mol. Its IUPAC name is (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66791568
Molecular FormulaC32H37FN4O2
Molecular Weight528.67 g/mol
Exact Mass528.29
IUPAC Name(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H37FN4O2/c1-23(19-24-10-12-25(13-11-24)26-14-15-34-30(33)21-26)20-31(38)36-16-5-7-27(22-36)32-35-28-8-3-4-9-29(28)37(32)17-6-18-39-2/h3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3/t23-,27-/m1/s1
InChIKeyNQCQIDMBEFGSQL-YIXXDRMTSA-N
XLogP6.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791568) is (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccnc(F)c4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is NQCQIDMBEFGSQL-YIXXDRMTSA-N. The full InChI is InChI=1S/C32H37FN4O2/c1-23(19-24-10-12-25(13-11-24)26-14-15-34-30(33)21-26)20-31(38)36-16-5-7-27(22-36)32-35-28-8-3-4-9-29(28)37(32)17-6-18-39-2/h3-4,8-15,21,23,27H,5-7,16-20,22H2,1-2H3/t23-,27-/m1/s1.
What are the key properties of (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 528.67 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66791568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).