3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide

C24H31F4N3O3 — CID 167306487

IUPAC3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide
SMILESCNC(C(=O)Nc1ccc(CC(=O)N(CC(F)(F)F)C2CCOC2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C24H31F4N3O3/c1-29-22(21(15-3-4-15)16-5-6-16)23(33)30-19-7-2-14(10-18(19)25)11-20(32)31(13-24(26,27)28)17-8-9-34-12-17/h2,7,10,15-17,21-22,29H,3-6,8-9,11-13H2,1H3,(H,30,33)
InChIKeySDECADBNOFZQOO-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.51
Rot. Bonds10

About 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide

3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide (PubChem CID 167306487) has the molecular formula C24H31F4N3O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide
PubChem CID167306487
Molecular FormulaC24H31F4N3O3
Molecular Weight485.52 g/mol
Exact Mass485.23
IUPAC Name3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide
SMILESCNC(C(=O)Nc1ccc(CC(=O)N(CC(F)(F)F)C2CCOC2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C24H31F4N3O3/c1-29-22(21(15-3-4-15)16-5-6-16)23(33)30-19-7-2-14(10-18(19)25)11-20(32)31(13-24(26,27)28)17-8-9-34-12-17/h2,7,10,15-17,21-22,29H,3-6,8-9,11-13H2,1H3,(H,30,33)
InChIKeySDECADBNOFZQOO-UHFFFAOYSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796110
N-[1,1-dicyclopropyl-3-[4-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470890
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166470736
ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate
CID 167306066
5-ethyl-N-[(3R)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 97051830
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167306575
2-fluoro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 90554720
4-(methoxymethyl)-N-[(3R)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 97051798
3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 90554843
4-tert-butyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 90554705
3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796144
N-[(3R)-oxan-3-yl]-N-(2,2,2-trifluoroethyl)naphthalene-2-carboxamide
CID 97051794

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide?
The IUPAC name of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide (CID 167306487) is 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide is CNC(C(=O)Nc1ccc(CC(=O)N(CC(F)(F)F)C2CCOC2)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide?
The InChIKey is SDECADBNOFZQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O3/c1-29-22(21(15-3-4-15)16-5-6-16)23(33)30-19-7-2-14(10-18(19)25)11-20(32)31(13-24(26,27)28)17-8-9-34-12-17/h2,7,10,15-17,21-22,29H,3-6,8-9,11-13H2,1H3,(H,30,33).
What are the key properties of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide?
3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide has a molecular weight of 485.52 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-oxo-2-[oxolan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167306487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).