2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide

C18H23F2N7O — CID 44560945

IUPAC2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCC#N
InChIInChI=1S/C18H23F2N7O/c1-17(2,22)16(28)23-14(15-24-25-26-27(15)12-6-11-21)9-10-18(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12,22H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyUYVLCFROUXUIBD-CQSZACIVSA-N
MW391.43 g/mol
LogP2.05
Rot. Bonds9

About 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide

2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide (PubChem CID 44560945) has the molecular formula C18H23F2N7O and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide
PubChem CID44560945
Molecular FormulaC18H23F2N7O
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCC#N
InChIInChI=1S/C18H23F2N7O/c1-17(2,22)16(28)23-14(15-24-25-26-27(15)12-6-11-21)9-10-18(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12,22H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyUYVLCFROUXUIBD-CQSZACIVSA-N
XLogP2.05
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-2-(5-(1-(2-amino-2-methylpropanamido)-4,4-difluoro-4-phenylbutyl)-1H-tetrazol-1-yl)ethyl 4-hydroxybutylcarbamate
CID 24894012
2-amino-N-{(R)-1-[1-(2-butylcarbamoyl-ethyl)-1H-tetrazol-5-yl]-3-phenyl-propyl}-2-methyl-propionamide
CID 44434016
2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
CID 23723578
N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide
CID 23723794
US11845767, Example 264
CID 170795363
US11845767, Example 266
CID 170795365
US11845767, Example 282
CID 170795381
US11845767, Example 328
CID 170795427
US11845767, Example 345
CID 170795443
US11845767, Example 361
CID 170795459
US11845767, Example 362
CID 170795460
2-[5-(2-phenylethyl)tetrazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 53615333

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide (CID 44560945) is 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCC#N.
What is the InChIKey of 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide?
The InChIKey is UYVLCFROUXUIBD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23F2N7O/c1-17(2,22)16(28)23-14(15-24-25-26-27(15)12-6-11-21)9-10-18(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12,22H2,1-2H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide?
2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide has a molecular weight of 391.43 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-4,4-difluoro-4-phenylbutyl]-2-methylpropanamide is sourced from PubChem (CID 44560945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).