N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N5O3 — CID 91234334

IUPACN-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(N2CCC(C3CNC[C@@H]3NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1C
InChIInChI=1S/C28H34F3N5O3/c1-17-12-22(6-7-24(17)34-18(2)37)36-10-8-19(9-11-36)23-14-32-15-25(23)35-26(38)16-33-27(39)20-4-3-5-21(13-20)28(29,30)31/h3-7,12-13,19,23,25,32H,8-11,14-16H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t23?,25-/m0/s1
InChIKeyJEPDPGCJSPJQJE-YNMFNDETSA-N
MW545.61 g/mol
LogP3.32
Rot. Bonds7

About N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 91234334) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID91234334
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(N2CCC(C3CNC[C@@H]3NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1C
InChIInChI=1S/C28H34F3N5O3/c1-17-12-22(6-7-24(17)34-18(2)37)36-10-8-19(9-11-36)23-14-32-15-25(23)35-26(38)16-33-27(39)20-4-3-5-21(13-20)28(29,30)31/h3-7,12-13,19,23,25,32H,8-11,14-16H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t23?,25-/m0/s1
InChIKeyJEPDPGCJSPJQJE-YNMFNDETSA-N
XLogP3.32
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42765964
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
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N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
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N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 91234334) is N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(=O)Nc1ccc(N2CCC(C3CNC[C@@H]3NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1C.
What is the InChIKey of N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JEPDPGCJSPJQJE-YNMFNDETSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-17-12-22(6-7-24(17)34-18(2)37)36-10-8-19(9-11-36)23-14-32-15-25(23)35-26(38)16-33-27(39)20-4-3-5-21(13-20)28(29,30)31/h3-7,12-13,19,23,25,32H,8-11,14-16H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t23?,25-/m0/s1.
What are the key properties of N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).