N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide

C19H26F3N5O2 — CID 158346619

IUPACN-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
SMILESC[C@H](NC(=O)N1C=CN(c2cccc(C(F)(F)F)c2)C1)C(=O)N(C)CCN(C)C
InChIInChI=1S/C19H26F3N5O2/c1-14(17(28)25(4)9-8-24(2)3)23-18(29)27-11-10-26(13-27)16-7-5-6-15(12-16)19(20,21)22/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,29)/t14-/m0/s1
InChIKeyGRUQSFGCYSKZDO-AWEZNQCLSA-N
MW413.44 g/mol
LogP2.37
Rot. Bonds6

About N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide

N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide (PubChem CID 158346619) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
PubChem CID158346619
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC NameN-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
SMILESC[C@H](NC(=O)N1C=CN(c2cccc(C(F)(F)F)c2)C1)C(=O)N(C)CCN(C)C
InChIInChI=1S/C19H26F3N5O2/c1-14(17(28)25(4)9-8-24(2)3)23-18(29)27-11-10-26(13-27)16-7-5-6-15(12-16)19(20,21)22/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,29)/t14-/m0/s1
InChIKeyGRUQSFGCYSKZDO-AWEZNQCLSA-N
XLogP2.37
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
CID 161131324
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
CID 162207380
2-[[(2S)-2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propanoyl]-methylamino]ethyl-trimethylazanium
CID 140815996
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707361
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 51111743
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065197
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 112806983
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide (CID 158346619) is N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide is C[C@H](NC(=O)N1C=CN(c2cccc(C(F)(F)F)c2)C1)C(=O)N(C)CCN(C)C.
What is the InChIKey of N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide?
The InChIKey is GRUQSFGCYSKZDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c1-14(17(28)25(4)9-8-24(2)3)23-18(29)27-11-10-26(13-27)16-7-5-6-15(12-16)19(20,21)22/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,29)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide?
N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide is sourced from PubChem (CID 158346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).