[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone

C31H34N2O — CID 42646547

IUPAC[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1C1CC1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H34N2O/c34-31(29-21-32-20-28(29)27-14-8-7-13-26(27)23-15-16-23)33-18-17-25(22-9-3-1-4-10-22)19-30(33)24-11-5-2-6-12-24/h1-14,23,25,28-30,32H,15-21H2/t25-,28-,29+,30+/m0/s1
InChIKeyRWXJUGNPVKLZRM-CNTBMXMRSA-N
MW450.63 g/mol
LogP6.01
Rot. Bonds5

About [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone

[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone (PubChem CID 42646547) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone
PubChem CID42646547
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1C1CC1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H34N2O/c34-31(29-21-32-20-28(29)27-14-8-7-13-26(27)23-15-16-23)33-18-17-25(22-9-3-1-4-10-22)19-30(33)24-11-5-2-6-12-24/h1-14,23,25,28-30,32H,15-21H2/t25-,28-,29+,30+/m0/s1
InChIKeyRWXJUGNPVKLZRM-CNTBMXMRSA-N
XLogP6.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone (CID 42646547) is [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1C1CC1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone?
The InChIKey is RWXJUGNPVKLZRM-CNTBMXMRSA-N. The full InChI is InChI=1S/C31H34N2O/c34-31(29-21-32-20-28(29)27-14-8-7-13-26(27)23-15-16-23)33-18-17-25(22-9-3-1-4-10-22)19-30(33)24-11-5-2-6-12-24/h1-14,23,25,28-30,32H,15-21H2/t25-,28-,29+,30+/m0/s1.
What are the key properties of [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone has a molecular weight of 450.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone is sourced from PubChem (CID 42646547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).