1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea

C17H25F3N4O2 — CID 164629522

IUPAC1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H25F3N4O2/c1-24-9-8-21-15(24)13-12(7-10-26-13)22-16(25)23-14(17(18,19)20)11-5-3-2-4-6-11/h8-9,11-14H,2-7,10H2,1H3,(H2,22,23,25)/t12-,13-,14?/m0/s1
InChIKeyMVKXAPPPEBVWLI-RFHHWMCGSA-N
MW374.41 g/mol
LogP3.06
Rot. Bonds4

About 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea

1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea (PubChem CID 164629522) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
PubChem CID164629522
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H25F3N4O2/c1-24-9-8-21-15(24)13-12(7-10-26-13)22-16(25)23-14(17(18,19)20)11-5-3-2-4-6-11/h8-9,11-14H,2-7,10H2,1H3,(H2,22,23,25)/t12-,13-,14?/m0/s1
InChIKeyMVKXAPPPEBVWLI-RFHHWMCGSA-N
XLogP3.06
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dimethyl-3-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
CID 118739795
2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 56790927
1-(2,3,3a,4,5,6,7,7a-Octahydro-1-benzofuran-4-yl)-3-[(1-ethylimidazol-2-yl)methyl]urea
CID 128611605
1-[(2R,3S)-2-ethyloxolan-3-yl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)urea
CID 164636529
1-[(1-Morpholin-4-ylcyclohexyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457694
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(oxolan-2-ylmethyl)propanamide
CID 71986586
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 72014581
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 72127446
(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95628074
(2R)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95628075
(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 95628076
(2R)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 95628077

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The IUPAC name of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea (CID 164629522) is 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea is Cn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The InChIKey is MVKXAPPPEBVWLI-RFHHWMCGSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-24-9-8-21-15(24)13-12(7-10-26-13)22-16(25)23-14(17(18,19)20)11-5-3-2-4-6-11/h8-9,11-14H,2-7,10H2,1H3,(H2,22,23,25)/t12-,13-,14?/m0/s1.
What are the key properties of 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea has a molecular weight of 374.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea is sourced from PubChem (CID 164629522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).