cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide

C24H23F2N3O3 — CID 67283739

IUPACcis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H23F2N3O3/c1-14-22(12-27-15(2)28-14)32-13-24(16-5-4-6-18(9-16)31-3)11-19(24)23(30)29-17-7-8-20(25)21(26)10-17/h4-10,12,19H,11,13H2,1-3H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyNIUXFQVDWLULRQ-YADARESESA-N
MW439.46 g/mol
LogP4.36
Rot. Bonds7

About cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 67283739) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID67283739
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Namecis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H23F2N3O3/c1-14-22(12-27-15(2)28-14)32-13-24(16-5-4-6-18(9-16)31-3)11-19(24)23(30)29-17-7-8-20(25)21(26)10-17/h4-10,12,19H,11,13H2,1-3H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyNIUXFQVDWLULRQ-YADARESESA-N
XLogP4.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide (CID 67283739) is cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide is COc1cccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is NIUXFQVDWLULRQ-YADARESESA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-14-22(12-27-15(2)28-14)32-13-24(16-5-4-6-18(9-16)31-3)11-19(24)23(30)29-17-7-8-20(25)21(26)10-17/h4-10,12,19H,11,13H2,1-3H3,(H,29,30)/t19-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).