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

C29H37F3N4O2 — CID 25066977

IUPACN-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cc(C(F)(F)F)ccc2C)c1)C1CCCCC1
InChIInChI=1S/C29H37F3N4O2/c1-18-11-12-23(29(30,31)32)15-24(18)21-14-22(17-34-16-21)25-10-7-13-36(25)28(38)26(20-8-5-4-6-9-20)35-27(37)19(2)33-3/h11-12,14-17,19-20,25-26,33H,4-10,13H2,1-3H3,(H,35,37)
InChIKeyFOVSHCXSFVRFNQ-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.41
Rot. Bonds7

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

N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 25066977) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID25066977
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC NameN-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cc(C(F)(F)F)ccc2C)c1)C1CCCCC1
InChIInChI=1S/C29H37F3N4O2/c1-18-11-12-23(29(30,31)32)15-24(18)21-14-22(17-34-16-21)25-10-7-13-36(25)28(38)26(20-8-5-4-6-9-20)35-27(37)19(2)33-3/h11-12,14-17,19-20,25-26,33H,4-10,13H2,1-3H3,(H,35,37)
InChIKeyFOVSHCXSFVRFNQ-UHFFFAOYSA-N
XLogP5.41
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 3
CID 71463527
(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
(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
CID 91895813
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
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
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-oxo-2-pyrrolidin-1-ylethyl]piperazine-2,5-dione
CID 56949907
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(2,5-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 56950170

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 25066977) is N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cc(C(F)(F)F)ccc2C)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is FOVSHCXSFVRFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-18-11-12-23(29(30,31)32)15-24(18)21-14-22(17-34-16-21)25-10-7-13-36(25)28(38)26(20-8-5-4-6-9-20)35-27(37)19(2)33-3/h11-12,14-17,19-20,25-26,33H,4-10,13H2,1-3H3,(H,35,37).
What are the key properties of N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 530.64 g/mol, XLogP of 5.41, 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-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25066977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).