trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide

C24H25F2N3O3 — CID 67475309

IUPACtrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-15-27-12-22(21(28-15)13-31-2)32-14-24(16-6-4-3-5-7-16)11-18(24)23(30)29-20-9-8-17(25)10-19(20)26/h3-6,8-10,12,16,18H,7,11,13-14H2,1-2H3,(H,29,30)/t16?,18-,24+/m0/s1
InChIKeyPPLMFEJGYQUQEI-NNOXLCLHSA-N
MW441.48 g/mol
LogP4.37
Rot. Bonds8

About trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 67475309) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
PubChem CID67475309
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCOCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-15-27-12-22(21(28-15)13-31-2)32-14-24(16-6-4-3-5-7-16)11-18(24)23(30)29-20-9-8-17(25)10-19(20)26/h3-6,8-10,12,16,18H,7,11,13-14H2,1-2H3,(H,29,30)/t16?,18-,24+/m0/s1
InChIKeyPPLMFEJGYQUQEI-NNOXLCLHSA-N
XLogP4.37
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 67475521
2-(3-chlorophenyl)-N-(4-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 67474012
cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(hydroxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 56943658
trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 67475373
cis-(1R,2S)-N-(4-chloro-2-pyridinyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 67473969
cis-(1R,2S)-N-(2,4-difluorophenyl)-2-[[(2,4-dimethylpyrimidin-5-yl)-methylamino]methyl]-2-phenylcyclopropane-1-carboxamide
CID 67474047
2-(2,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67282691
cis-(1S,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 124652776
cis-(1R,2S)-2-(3-fluoro-5-methoxyphenyl)-N-(5-fluoro-2-pyridinyl)-2-[4-(methoxymethyl)-2-methylpyrimidine-5-carbonyl]cyclopropane-1-carboxamide
CID 56945007
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(4-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 150811899
N-(5-chloro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 67473954
cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 67282857

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (CID 67475309) is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is PPLMFEJGYQUQEI-NNOXLCLHSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-15-27-12-22(21(28-15)13-31-2)32-14-24(16-6-4-3-5-7-16)11-18(24)23(30)29-20-9-8-17(25)10-19(20)26/h3-6,8-10,12,16,18H,7,11,13-14H2,1-2H3,(H,29,30)/t16?,18-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-N-(2,4-difluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67475309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).