trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide

C23H22F3N3O2 — CID 67475357

IUPACtrans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(C3C=CC(F)=CC3)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c(C)n1
InChIInChI=1S/C23H22F3N3O2/c1-13-21(11-27-14(2)28-13)31-12-23(15-3-5-16(24)6-4-15)10-18(23)22(30)29-17-7-8-19(25)20(26)9-17/h3,5-9,11,15,18H,4,10,12H2,1-2H3,(H,29,30)/t15?,18-,23+/m0/s1
InChIKeyLIVBAYKKSAYFAL-AMKBTTNUSA-N
MW429.44 g/mol
LogP4.82
Rot. Bonds6

About trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide (PubChem CID 67475357) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide
PubChem CID67475357
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nametrans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(C3C=CC(F)=CC3)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c(C)n1
InChIInChI=1S/C23H22F3N3O2/c1-13-21(11-27-14(2)28-13)31-12-23(15-3-5-16(24)6-4-15)10-18(23)22(30)29-17-7-8-19(25)20(26)9-17/h3,5-9,11,15,18H,4,10,12H2,1-2H3,(H,29,30)/t15?,18-,23+/m0/s1
InChIKeyLIVBAYKKSAYFAL-AMKBTTNUSA-N
XLogP4.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 67475504
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
2-(2,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67282691
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
CID 67473920
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67283149
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 67473935
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(4-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 150811899
trans-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 151803329
1-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
CID 141325331
2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
CID 67473848
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-(2,3,4,6-tetradeuterio-5-fluorophenyl)cyclopropane-1-carboxamide
CID 172990546

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide (CID 67475357) is trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(C3C=CC(F)=CC3)C[C@H]2C(=O)Nc2ccc(F)c(F)c2)c(C)n1.
What is the InChIKey of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide?
The InChIKey is LIVBAYKKSAYFAL-AMKBTTNUSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-13-21(11-27-14(2)28-13)31-12-23(15-3-5-16(24)6-4-15)10-18(23)22(30)29-17-7-8-19(25)20(26)9-17/h3,5-9,11,15,18H,4,10,12H2,1-2H3,(H,29,30)/t15?,18-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).