trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C16H16F3N3O — CID 96515120

IUPACtrans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CNC(=O)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-22-6-5-20-14(22)9-21-15(23)13-8-12(13)10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13H,8-9H2,1H3,(H,21,23)/t12-,13+/m0/s1
InChIKeyRMCUWEUAZRVWIF-QWHCGFSZSA-N
MW323.32 g/mol
LogP2.86
Rot. Bonds4

About trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 96515120) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID96515120
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Nametrans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CNC(=O)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-22-6-5-20-14(22)9-21-15(23)13-8-12(13)10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13H,8-9H2,1H3,(H,21,23)/t12-,13+/m0/s1
InChIKeyRMCUWEUAZRVWIF-QWHCGFSZSA-N
XLogP2.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-N-(1,3-thiazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 95620997
N-(3-aminobutyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119497155
trans-(1S,2S)-2-[3-(trifluoromethyl)phenyl]-N-(2,4,5-trimethylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 95620243
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556905
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 120650795
2-[3-(trifluoromethyl)phenyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclopropane-1-carboxamide
CID 86935010
N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102558540
cis-(1S,2R)-N-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96523459
N-[3-(3-methylpiperidin-1-yl)propyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86935043
(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
CID 119360146
trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
CID 96568567
3-phenyl-3-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119129363

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 96515120) is trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cn1ccnc1CNC(=O)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is RMCUWEUAZRVWIF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-22-6-5-20-14(22)9-21-15(23)13-8-12(13)10-3-2-4-11(7-10)16(17,18)19/h2-7,12-13H,8-9H2,1H3,(H,21,23)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 323.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 96515120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).