N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C28H35F3N4O2 — CID 66889825

IUPACN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36)
InChIKeyDLNBEQXNSYLYKC-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.10
Rot. Bonds7

About N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 66889825) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID66889825
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36)
InChIKeyDLNBEQXNSYLYKC-UHFFFAOYSA-N
XLogP5.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
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(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
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(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
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(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(4,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
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(2R)-2-{(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-2-(4,6-dimethyl-3-pyridinyl)-N-methylethanamide
CID 11669836
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
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(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
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(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 66889825) is N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is DLNBEQXNSYLYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36).
What are the key properties of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 516.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66889825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).