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

C25H24F3N3O4 — CID 56944916

IUPACcis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cc(F)cc(OC)c2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H24F3N3O4/c1-14-29-11-23(22(30-14)12-33-2)35-13-25(15-6-16(26)8-18(7-15)34-3)10-19(25)24(32)31-17-4-5-20(27)21(28)9-17/h4-9,11,19H,10,12-13H2,1-3H3,(H,31,32)/t19-,25+/m0/s1
InChIKeyWADHPZBCVSZCBO-UQBPGWFLSA-N
MW487.48 g/mol
LogP4.33
Rot. Bonds9

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

cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 56944916) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
PubChem CID56944916
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namecis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cc(F)cc(OC)c2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H24F3N3O4/c1-14-29-11-23(22(30-14)12-33-2)35-13-25(15-6-16(26)8-18(7-15)34-3)10-19(25)24(32)31-17-4-5-20(27)21(28)9-17/h4-9,11,19H,10,12-13H2,1-3H3,(H,31,32)/t19-,25+/m0/s1
InChIKeyWADHPZBCVSZCBO-UQBPGWFLSA-N
XLogP4.33
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (CID 56944916) is cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(c2cc(F)cc(OC)c2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is WADHPZBCVSZCBO-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-14-29-11-23(22(30-14)12-33-2)35-13-25(15-6-16(26)8-18(7-15)34-3)10-19(25)24(32)31-17-4-5-20(27)21(28)9-17/h4-9,11,19H,10,12-13H2,1-3H3,(H,31,32)/t19-,25+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(3,4-difluorophenyl)-2-(3-fluoro-5-methoxyphenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56944916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).