(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide

C28H32N4O — CID 86585769

IUPAC(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide
SMILESO=C(NN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1NCCC1c1ccccc1
InChIInChI=1S/C28H32N4O/c33-28(26-25(16-17-29-26)22-10-4-1-5-11-22)30-32-20-18-31(19-21-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-27,29H,16-21H2,(H,30,33)/t25?,26-/m0/s1
InChIKeyRKCFVMBLQDLSTF-AMVUTOCUSA-N
MW440.59 g/mol
LogP3.57
Rot. Bonds6

About (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide

(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide (PubChem CID 86585769) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide
PubChem CID86585769
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide
SMILESO=C(NN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1NCCC1c1ccccc1
InChIInChI=1S/C28H32N4O/c33-28(26-25(16-17-29-26)22-10-4-1-5-11-22)30-32-20-18-31(19-21-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-27,29H,16-21H2,(H,30,33)/t25?,26-/m0/s1
InChIKeyRKCFVMBLQDLSTF-AMVUTOCUSA-N
XLogP3.57
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(3-phenylpyrrolidin-2-yl)methanone
CID 23531937
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
N-(4-benzhydrylpiperazin-1-yl)-1-butanoylpiperidine-4-carboxamide
CID 87025726
(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67353931
(2R,3R)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 131632798
2-methyl-1-[(2S,3R)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59054861
2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59969688
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 162479022
N-cyclopropyl-1-[(R)-(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 97014859
(1-benzhydrylpiperidin-4-yl) N-benzhydrylcarbamate
CID 86183471
methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
CID 173061877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide (CID 86585769) is (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide is O=C(NN1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H]1NCCC1c1ccccc1.
What is the InChIKey of (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is RKCFVMBLQDLSTF-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H32N4O/c33-28(26-25(16-17-29-26)22-10-4-1-5-11-22)30-32-20-18-31(19-21-32)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-27,29H,16-21H2,(H,30,33)/t25?,26-/m0/s1.
What are the key properties of (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide?
(2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-benzhydrylpiperazin-1-yl)-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 86585769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).