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

C24H26FN3O2 — CID 67475504

IUPACtrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-3-21-22(14-26-16(2)27-21)30-15-24(17-7-5-4-6-8-17)13-20(24)23(29)28-19-11-9-18(25)10-12-19/h4-7,9-12,14,17,20H,3,8,13,15H2,1-2H3,(H,28,29)/t17?,20-,24+/m0/s1
InChIKeyBZZYWPMNGKIOTA-WIKGXYDQSA-N
MW407.49 g/mol
LogP4.64
Rot. Bonds7

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

trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 67475504) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID67475504
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-3-21-22(14-26-16(2)27-21)30-15-24(17-7-5-4-6-8-17)13-20(24)23(29)28-19-11-9-18(25)10-12-19/h4-7,9-12,14,17,20H,3,8,13,15H2,1-2H3,(H,28,29)/t17?,20-,24+/m0/s1
InChIKeyBZZYWPMNGKIOTA-WIKGXYDQSA-N
XLogP4.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67475264
2-(3-chlorophenyl)-N-(4-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 67474012
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
trans-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 151803329
cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(hydroxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 56943658
2-(2,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67282691
2,2-difluoro-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 144539030
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-[(1,3-dimethyl-6-oxopyridazin-4-yl)oxymethyl]-N-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 57388447
cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67474062
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)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 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) is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide is CCc1nc(C)ncc1OC[C@@]1(C2C=CC=CC2)C[C@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is BZZYWPMNGKIOTA-WIKGXYDQSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-3-21-22(14-26-16(2)27-21)30-15-24(17-7-5-4-6-8-17)13-20(24)23(29)28-19-11-9-18(25)10-12-19/h4-7,9-12,14,17,20H,3,8,13,15H2,1-2H3,(H,28,29)/t17?,20-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-N-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67475504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).