[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid

C16H17F4N3O3 — CID 174218601

IUPAC[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid
SMILESCOc1cc(CNC(=O)O)cc(F)c1-c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C16H17F4N3O3/c1-8(2)23-7-12(16(18,19)20)22-14(23)13-10(17)4-9(5-11(13)26-3)6-21-15(24)25/h4-5,7-8,21H,6H2,1-3H3,(H,24,25)
InChIKeyFAMYOOCVSUTCJS-UHFFFAOYSA-N
MW375.32 g/mol
LogP4.07
Rot. Bonds5

About [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid

[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid (PubChem CID 174218601) has the molecular formula C16H17F4N3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid
PubChem CID174218601
Molecular FormulaC16H17F4N3O3
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Name[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid
SMILESCOc1cc(CNC(=O)O)cc(F)c1-c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C16H17F4N3O3/c1-8(2)23-7-12(16(18,19)20)22-14(23)13-10(17)4-9(5-11(13)26-3)6-21-15(24)25/h4-5,7-8,21H,6H2,1-3H3,(H,24,25)
InChIKeyFAMYOOCVSUTCJS-UHFFFAOYSA-N
XLogP4.07
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethyl-2-fluoro-6-methoxyphenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 170707221
[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluoro-5-methoxyphenyl]methanol
CID 170707572
[3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 170707373
[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
CID 122516804
3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]benzaldehyde
CID 170707674
[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]selenophen-2-yl]methanol
CID 177324181
2-chloro-4-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 170973158
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
(5-fluoro-6-propan-2-yloxy-3-pyridinyl)methylcarbamic acid
CID 170307338
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
methanamine;2-methyl-1-propan-2-yl-4-(trifluoromethyl)imidazole
CID 177004636
N-[[5-methoxy-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-methyl-2-(3-methyl-2-oxobutyl)pyrimidine-4-carboxamide
CID 158079738

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid (CID 174218601) is [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid is COc1cc(CNC(=O)O)cc(F)c1-c1nc(C(F)(F)F)cn1C(C)C.
What is the InChIKey of [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid?
The InChIKey is FAMYOOCVSUTCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3/c1-8(2)23-7-12(16(18,19)20)22-14(23)13-10(17)4-9(5-11(13)26-3)6-21-15(24)25/h4-5,7-8,21H,6H2,1-3H3,(H,24,25).
What are the key properties of [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid?
[3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid has a molecular weight of 375.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 174218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).