N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide

C21H16F3N5O — CID 46884185

IUPACN-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)17-9-5-13(6-10-17)11-18(19-26-28-29-27-19)25-20(30)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11H2,(H,25,30)(H,26,27,28,29)/t18-/m1/s1
InChIKeyDBRCZHBYEHAPJF-GOSISDBHSA-N
MW411.39 g/mol
LogP4.09
Rot. Bonds5

About N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide

N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide (PubChem CID 46884185) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide
PubChem CID46884185
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)17-9-5-13(6-10-17)11-18(19-26-28-29-27-19)25-20(30)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11H2,(H,25,30)(H,26,27,28,29)/t18-/m1/s1
InChIKeyDBRCZHBYEHAPJF-GOSISDBHSA-N
XLogP4.09
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide (CID 46884185) is N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide is O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide?
The InChIKey is DBRCZHBYEHAPJF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)17-9-5-13(6-10-17)11-18(19-26-28-29-27-19)25-20(30)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18H,11H2,(H,25,30)(H,26,27,28,29)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide?
N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 46884185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).