1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C18H18Cl2F3N5O4 — CID 59421830

IUPAC1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCC(CO)NC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1CC=C(Cl)Cl
InChIInChI=1S/C18H18Cl2F3N5O4/c1-10(9-29)24-16(30)15-26-14(8-28(15)7-6-13(19)20)27-17(31)25-11-2-4-12(5-3-11)32-18(21,22)23/h2-6,8,10,29H,7,9H2,1H3,(H,24,30)(H2,25,27,31)
InChIKeyKSSAVUYIQQDKQD-UHFFFAOYSA-N
MW496.27 g/mol
LogP3.86
Rot. Bonds8

About 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421830) has the molecular formula C18H18Cl2F3N5O4 and a molecular weight of 496.27 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421830
Molecular FormulaC18H18Cl2F3N5O4
Molecular Weight496.27 g/mol
Exact Mass495.07
IUPAC Name1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESCC(CO)NC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1CC=C(Cl)Cl
InChIInChI=1S/C18H18Cl2F3N5O4/c1-10(9-29)24-16(30)15-26-14(8-28(15)7-6-13(19)20)27-17(31)25-11-2-4-12(5-3-11)32-18(21,22)23/h2-6,8,10,29H,7,9H2,1H3,(H,24,30)(H2,25,27,31)
InChIKeyKSSAVUYIQQDKQD-UHFFFAOYSA-N
XLogP3.86
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.27
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
[1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazol-2-yl] formate
CID 90816637
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421830) is 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is CC(CO)NC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1CC=C(Cl)Cl.
What is the InChIKey of 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is KSSAVUYIQQDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O4/c1-10(9-29)24-16(30)15-26-14(8-28(15)7-6-13(19)20)27-17(31)25-11-2-4-12(5-3-11)32-18(21,22)23/h2-6,8,10,29H,7,9H2,1H3,(H,24,30)(H2,25,27,31).
What are the key properties of 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 496.27 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).