N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C30H38F3N3O2 — CID 58111883

IUPACN-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cccc(C(F)(F)F)c2C)c1)C1CCCCC1
InChIInChI=1S/C30H38F3N3O2/c1-4-19(2)28(37)35-27(21-10-6-5-7-11-21)29(38)36-15-9-14-26(36)23-16-22(17-34-18-23)24-12-8-13-25(20(24)3)30(31,32)33/h8,12-13,16-19,21,26-27H,4-7,9-11,14-15H2,1-3H3,(H,35,37)
InChIKeyOYYMVGMDSAGARX-UHFFFAOYSA-N
MW529.65 g/mol
LogP6.85
Rot. Bonds7

About N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58111883) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID58111883
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC NameN-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cccc(C(F)(F)F)c2C)c1)C1CCCCC1
InChIInChI=1S/C30H38F3N3O2/c1-4-19(2)28(37)35-27(21-10-6-5-7-11-21)29(38)36-15-9-14-26(36)23-16-22(17-34-18-23)24-12-8-13-25(20(24)3)30(31,32)33/h8,12-13,16-19,21,26-27H,4-7,9-11,14-15H2,1-3H3,(H,35,37)
InChIKeyOYYMVGMDSAGARX-UHFFFAOYSA-N
XLogP6.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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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(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
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CID 11576272
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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(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
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CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58111883) is N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cccc(C(F)(F)F)c2C)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is OYYMVGMDSAGARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O2/c1-4-19(2)28(37)35-27(21-10-6-5-7-11-21)29(38)36-15-9-14-26(36)23-16-22(17-34-18-23)24-12-8-13-25(20(24)3)30(31,32)33/h8,12-13,16-19,21,26-27H,4-7,9-11,14-15H2,1-3H3,(H,35,37).
What are the key properties of N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 529.65 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[2-[5-[2-methyl-3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).