2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide

C27H31F6N3O3 — CID 73212437

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35(3)22(18-7-5-4-6-8-18)23(37)34-9-10-36-11-13-39-14-12-36/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,37)/t22-/m0/s1
InChIKeyVMAVXXLBJKICJP-QFIPXVFZSA-N
MW559.55 g/mol
LogP4.65
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide (PubChem CID 73212437) has the molecular formula C27H31F6N3O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
PubChem CID73212437
Molecular FormulaC27H31F6N3O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35(3)22(18-7-5-4-6-8-18)23(37)34-9-10-36-11-13-39-14-12-36/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,37)/t22-/m0/s1
InChIKeyVMAVXXLBJKICJP-QFIPXVFZSA-N
XLogP4.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Figopitant
CID 9914857
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 50925394
(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57398784
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 57398785
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 3958817
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-morpholin-4-yl-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11685100
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 21994258
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 42634249

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide (CID 73212437) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
The InChIKey is VMAVXXLBJKICJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35(3)22(18-7-5-4-6-8-18)23(37)34-9-10-36-11-13-39-14-12-36/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,37)/t22-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide has a molecular weight of 559.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 73212437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).