N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H33F3N4O3 — CID 46842383

IUPACN-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)23-8-4-7-22(17-23)26(37)32-18-25(36)33-24-12-14-34(19-24)13-9-20-10-15-35(16-11-20)27(38)21-5-2-1-3-6-21/h1-8,17,20,24H,9-16,18-19H2,(H,32,37)(H,33,36)/t24-/m1/s1
InChIKeyMCEPAFGIBULHLP-XMMPIXPASA-N
MW530.59 g/mol
LogP3.57
Rot. Bonds8

About N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46842383) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46842383
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC NameN-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)23-8-4-7-22(17-23)26(37)32-18-25(36)33-24-12-14-34(19-24)13-9-20-10-15-35(16-11-20)27(38)21-5-2-1-3-6-21/h1-8,17,20,24H,9-16,18-19H2,(H,32,37)(H,33,36)/t24-/m1/s1
InChIKeyMCEPAFGIBULHLP-XMMPIXPASA-N
XLogP3.57
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 40598
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CID 5494422
(2S)-1-{2-[(3-{4-[(3,5-difluorophenyl)carbonyl]piperazin-1-yl}-3-oxopropyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11604454
3-N-[(2S,3S,5R)-3-amino-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-5-methyl-1-phenylpentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11621627
3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11657376
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methylbenzamide
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Teijin-lead_cmp_5
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CID 10001960
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CID 11504490
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CID 11535362
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46842383) is N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MCEPAFGIBULHLP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O3/c29-28(30,31)23-8-4-7-22(17-23)26(37)32-18-25(36)33-24-12-14-34(19-24)13-9-20-10-15-35(16-11-20)27(38)21-5-2-1-3-6-21/h1-8,17,20,24H,9-16,18-19H2,(H,32,37)(H,33,36)/t24-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-(1-benzoylpiperidin-4-yl)ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46842383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).