di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide

C20H22F3N5O2 — CID 161027435

IUPACdi(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@H](CC(F)(F)F)C(=O)N[C@@H](C)c1ccccc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C13H16F3NO.C7H6N4O/c1-9(8-13(14,15)16)12(18)17-10(2)11-6-4-3-5-7-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h3-7,9-10H,8H2,1-2H3,(H,17,18);1-6H/t9-,10+;/m1./s1
InChIKeyTZECMKSWEZUYFD-UXQCFNEQSA-N
MW421.42 g/mol
LogP4.05
Rot. Bonds4

About di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide

di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 161027435) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Namedi(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
PubChem CID161027435
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Namedi(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@H](CC(F)(F)F)C(=O)N[C@@H](C)c1ccccc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C13H16F3NO.C7H6N4O/c1-9(8-13(14,15)16)12(18)17-10(2)11-6-4-3-5-7-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h3-7,9-10H,8H2,1-2H3,(H,17,18);1-6H/t9-,10+;/m1./s1
InChIKeyTZECMKSWEZUYFD-UXQCFNEQSA-N
XLogP4.05
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
N-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazole-1-carboxamide
CID 81258195
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
N-[1-(4-tert-butylphenyl)ethyl]imidazole-1-carboxamide
CID 81257953
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
2-methyl-3-(methylamino)-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669709
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide (CID 161027435) is di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide is C[C@H](CC(F)(F)F)C(=O)N[C@@H](C)c1ccccc1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is TZECMKSWEZUYFD-UXQCFNEQSA-N. The full InChI is InChI=1S/C13H16F3NO.C7H6N4O/c1-9(8-13(14,15)16)12(18)17-10(2)11-6-4-3-5-7-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h3-7,9-10H,8H2,1-2H3,(H,17,18);1-6H/t9-,10+;/m1./s1.
What are the key properties of di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 421.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 161027435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).