trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide

C25H22FN5O2 — CID 138696672

IUPACtrans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(F)c(NC(=O)[C@@H]3C[C@H]3c3cccc(C)c3)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H22FN5O2/c1-14-4-3-5-16(10-14)18-11-21(18)25(32)27-23-13-20(24-28-30-31-29-24)19(12-22(23)26)15-6-8-17(33-2)9-7-15/h3-10,12-13,18,21H,11H2,1-2H3,(H,27,32)(H,28,29,30,31)/t18-,21+/m0/s1
InChIKeyHZRWFVUWAIIAAS-GHTZIAJQSA-N
MW443.48 g/mol
LogP4.73
Rot. Bonds6

About trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 138696672) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
PubChem CID138696672
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Nametrans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(F)c(NC(=O)[C@@H]3C[C@H]3c3cccc(C)c3)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H22FN5O2/c1-14-4-3-5-16(10-14)18-11-21(18)25(32)27-23-13-20(24-28-30-31-29-24)19(12-22(23)26)15-6-8-17(33-2)9-7-15/h3-10,12-13,18,21H,11H2,1-2H3,(H,27,32)(H,28,29,30,31)/t18-,21+/m0/s1
InChIKeyHZRWFVUWAIIAAS-GHTZIAJQSA-N
XLogP4.73
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,N-Bis-(4-methoxy-phenyl)-2-(1H-tetrazol-5-yl)-propionamide
CID 3170975
2-[4-(4-Phenyl-butoxy)-phenyl]-N-{4-[3-(1H-tetrazol-5-yl)-propyl]-phenyl}-acetamide
CID 44352125
N-(3,4-Dimethylphenyl)-3-(5-{4-[(2-fluorophenyl)methoxy]phenyl}-2H-1,2,3,4-tetrazol-2-YL)propanamide
CID 1232095
N-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3170972
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
CID 11168394
1-(3,5-difluorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
CID 11260070
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]urea
CID 11284589
1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
CID 11464344
3-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-N-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 25117350
1-(1,3-benzodioxol-5-yl)-N-[3-[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205980
1-(1,3-benzodioxol-5-yl)-N-[3-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206334
1-(1,3-benzodioxol-5-yl)-N-[3-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206893

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide (CID 138696672) is trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide is COc1ccc(-c2cc(F)c(NC(=O)[C@@H]3C[C@H]3c3cccc(C)c3)cc2-c2nn[nH]n2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is HZRWFVUWAIIAAS-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-14-4-3-5-16(10-14)18-11-21(18)25(32)27-23-13-20(24-28-30-31-29-24)19(12-22(23)26)15-6-8-17(33-2)9-7-15/h3-10,12-13,18,21H,11H2,1-2H3,(H,27,32)(H,28,29,30,31)/t18-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-fluoro-4-(4-methoxyphenyl)-5-(2H-tetrazol-5-yl)phenyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138696672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).