[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride

C24H28ClFN2O3 — CID 171667626

IUPAC[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCC(O)CC1
InChIInChI=1S/C24H27FN2O3.ClH/c25-19-8-6-18(7-9-19)23(29)21-15-26(14-17-4-2-1-3-5-17)16-22(21)24(30)27-12-10-20(28)11-13-27;/h1-9,20-22,28H,10-16H2;1H/t21-,22-;/m1./s1
InChIKeySXFSUCMGMVXDIC-HLUKFBSCSA-N
MW446.95 g/mol
LogP3.16
Rot. Bonds5

About [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride

[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride (PubChem CID 171667626) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
PubChem CID171667626
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCC(O)CC1
InChIInChI=1S/C24H27FN2O3.ClH/c25-19-8-6-18(7-9-19)23(29)21-15-26(14-17-4-2-1-3-5-17)16-22(21)24(30)27-12-10-20(28)11-13-27;/h1-9,20-22,28H,10-16H2;1H/t21-,22-;/m1./s1
InChIKeySXFSUCMGMVXDIC-HLUKFBSCSA-N
XLogP3.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride (CID 171667626) is [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride is Cl.O=C(c1ccc(F)cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCC(O)CC1.
What is the InChIKey of [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride?
The InChIKey is SXFSUCMGMVXDIC-HLUKFBSCSA-N. The full InChI is InChI=1S/C24H27FN2O3.ClH/c25-19-8-6-18(7-9-19)23(29)21-15-26(14-17-4-2-1-3-5-17)16-22(21)24(30)27-12-10-20(28)11-13-27;/h1-9,20-22,28H,10-16H2;1H/t21-,22-;/m1./s1.
What are the key properties of [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride?
[(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride has a molecular weight of 446.95 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 171667626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).