1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C24H22F2N6O2 — CID 142382208

IUPAC1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(NC(=O)C3(C4=C(F)CCC(F)=C4)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C24H22F2N6O2/c1-2-34-21-8-3-14(13-27-21)17-6-5-16(12-18(17)22-29-31-32-30-22)28-23(33)24(9-10-24)19-11-15(25)4-7-20(19)26/h3,5-6,8,11-13H,2,4,7,9-10H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyJXCTWMFQXDXFTM-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.92
Rot. Bonds7

About 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 142382208) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID142382208
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(NC(=O)C3(C4=C(F)CCC(F)=C4)CC3)cc2-c2nn[nH]n2)cn1
InChIInChI=1S/C24H22F2N6O2/c1-2-34-21-8-3-14(13-27-21)17-6-5-16(12-18(17)22-29-31-32-30-22)28-23(33)24(9-10-24)19-11-15(25)4-7-20(19)26/h3,5-6,8,11-13H,2,4,7,9-10H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyJXCTWMFQXDXFTM-UHFFFAOYSA-N
XLogP4.92
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methyl-2-phenylcyclopropane-1-carboxamide
CID 138696954
2-(3-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696673
2-(3-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]-2-methylpropanamide
CID 159184145
1-(3-chlorophenyl)-N-[4-(6-chloro-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178723
N-[4-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 158054063
N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161110300
1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178778
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(6-ethoxy-3-pyridinyl)-3-fluoro-5-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138696531
1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 161394976
N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 166784768
1-(2,4-difluorophenyl)-N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 135178768
1-(3-chlorophenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178581

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 142382208) is 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is CCOc1ccc(-c2ccc(NC(=O)C3(C4=C(F)CCC(F)=C4)CC3)cc2-c2nn[nH]n2)cn1.
What is the InChIKey of 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is JXCTWMFQXDXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-2-34-21-8-3-14(13-27-21)17-6-5-16(12-18(17)22-29-31-32-30-22)28-23(33)24(9-10-24)19-11-15(25)4-7-20(19)26/h3,5-6,8,11-13H,2,4,7,9-10H2,1H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorocyclohexa-1,5-dien-1-yl)-N-[4-(6-ethoxy-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).