N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C21H22F3N5O — CID 167531582

IUPACN,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C21H22F3N5O/c1-4-29(5-2)20(30)16-10-9-15(18(13-16)19-25-27-28(3)26-19)11-14-7-6-8-17(12-14)21(22,23)24/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyAAUBQVTWNMFQJB-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.97
Rot. Bonds6

About N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide

N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 167531582) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID167531582
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C21H22F3N5O/c1-4-29(5-2)20(30)16-10-9-15(18(13-16)19-25-27-28(3)26-19)11-14-7-6-8-17(12-14)21(22,23)24/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyAAUBQVTWNMFQJB-UHFFFAOYSA-N
XLogP3.97
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
CID 158989582
3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
CID 167532373
5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
CID 167681317
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
CID 167614209
3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
CID 167532423
3,5-dichloro-N-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2766762
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 79380762
3-(dimethylamino)-3-methyl-1-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 79052661
N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
CID 101169586
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167622702
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167638737

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 167531582) is N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CCN(CC)C(=O)c1ccc(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1.
What is the InChIKey of N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is AAUBQVTWNMFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-4-29(5-2)20(30)16-10-9-15(18(13-16)19-25-27-28(3)26-19)11-14-7-6-8-17(12-14)21(22,23)24/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 417.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 167531582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).