N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide

C25H23F2N5O — CID 162644087

IUPACN-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2nn[nH]n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2N5O/c1-16(2)13-24(33)32(21-10-7-19(26)8-11-21)15-17-3-5-18(6-4-17)23-14-20(27)9-12-22(23)25-28-30-31-29-25/h3-12,14,16H,13,15H2,1-2H3,(H,28,29,30,31)
InChIKeyRQUHXGSBGPEBHW-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.39
Rot. Bonds7

About N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide

N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide (PubChem CID 162644087) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide
PubChem CID162644087
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC NameN-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2nn[nH]n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2N5O/c1-16(2)13-24(33)32(21-10-7-19(26)8-11-21)15-17-3-5-18(6-4-17)23-14-20(27)9-12-22(23)25-28-30-31-29-25/h3-12,14,16H,13,15H2,1-2H3,(H,28,29,30,31)
InChIKeyRQUHXGSBGPEBHW-UHFFFAOYSA-N
XLogP5.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-N-[(4-hydroxyphenyl)methyl]propanamide
CID 66853914
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
CID 46046236
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide
CID 46052576
2-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
CID 71010731
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
4-(4-fluorophenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]benzene-1,2-diol
CID 136929552
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 146297898
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881
3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 66688788
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 19791731

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide (CID 162644087) is N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2nn[nH]n2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide?
The InChIKey is RQUHXGSBGPEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-16(2)13-24(33)32(21-10-7-19(26)8-11-21)15-17-3-5-18(6-4-17)23-14-20(27)9-12-22(23)25-28-30-31-29-25/h3-12,14,16H,13,15H2,1-2H3,(H,28,29,30,31).
What are the key properties of N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide?
N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 447.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[4-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 162644087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).