N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

C22H21F2N3O2 — CID 16675063

IUPACN-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC(c3ccc(F)c(F)c3)c3nccn3C)CC2)cc1
InChIInChI=1S/C22H21F2N3O2/c1-27-12-11-25-20(27)19(14-3-8-17(23)18(24)13-14)26-21(28)22(9-10-22)15-4-6-16(29-2)7-5-15/h3-8,11-13,19H,9-10H2,1-2H3,(H,26,28)
InChIKeyRLGPMZIVRRFMFK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.64
Rot. Bonds6

About N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 16675063) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID16675063
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC(c3ccc(F)c(F)c3)c3nccn3C)CC2)cc1
InChIInChI=1S/C22H21F2N3O2/c1-27-12-11-25-20(27)19(14-3-8-17(23)18(24)13-14)26-21(28)22(9-10-22)15-4-6-16(29-2)7-5-15/h3-8,11-13,19H,9-10H2,1-2H3,(H,26,28)
InChIKeyRLGPMZIVRRFMFK-UHFFFAOYSA-N
XLogP3.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 16675063) is N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)NC(c3ccc(F)c(F)c3)c3nccn3C)CC2)cc1.
What is the InChIKey of N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is RLGPMZIVRRFMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-27-12-11-25-20(27)19(14-3-8-17(23)18(24)13-14)26-21(28)22(9-10-22)15-4-6-16(29-2)7-5-15/h3-8,11-13,19H,9-10H2,1-2H3,(H,26,28).
What are the key properties of N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 16675063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).