trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide

C21H20FN3O — CID 94144410

IUPACtrans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c22-18-6-4-17(5-7-18)19-11-20(19)21(26)24-12-15-2-1-3-16(10-15)13-25-9-8-23-14-25/h1-10,14,19-20H,11-13H2,(H,24,26)/t19-,20+/m1/s1
InChIKeyRFRTWUFWORKAOV-UXHICEINSA-N
MW349.41 g/mol
LogP3.49
Rot. Bonds6

About trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 94144410) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID94144410
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Nametrans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c22-18-6-4-17(5-7-18)19-11-20(19)21(26)24-12-15-2-1-3-16(10-15)13-25-9-8-23-14-25/h1-10,14,19-20H,11-13H2,(H,24,26)/t19-,20+/m1/s1
InChIKeyRFRTWUFWORKAOV-UXHICEINSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 32637303
cis-(1R,2S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95192041
1-(4-fluoro-2-methoxyphenyl)-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 86988568
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51079368
2,4-difluoro-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55601134
(4R)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94144419
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
1-[(2-fluorophenyl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917523
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide (CID 94144410) is trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide is O=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is RFRTWUFWORKAOV-UXHICEINSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-18-6-4-17(5-7-18)19-11-20(19)21(26)24-12-15-2-1-3-16(10-15)13-25-9-8-23-14-25/h1-10,14,19-20H,11-13H2,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94144410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).