(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine

C19H17F6N5O — CID 22859118

IUPAC(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
SMILESFC(F)(F)c1cc(COC[C@@H](NCc2nn[nH]n2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)10-31-11-16(13-4-2-1-3-5-13)26-9-17-27-29-30-28-17/h1-8,16,26H,9-11H2,(H,27,28,29,30)/t16-/m1/s1
InChIKeyXIKNVPWEBHTZJN-MRXNPFEDSA-N
MW445.37 g/mol
LogP4.28
Rot. Bonds8

About (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine

(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine (PubChem CID 22859118) has the molecular formula C19H17F6N5O and a molecular weight of 445.37 g/mol. Its IUPAC name is (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
PubChem CID22859118
Molecular FormulaC19H17F6N5O
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC Name(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
SMILESFC(F)(F)c1cc(COC[C@@H](NCc2nn[nH]n2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)10-31-11-16(13-4-2-1-3-5-13)26-9-17-27-29-30-28-17/h1-8,16,26H,9-11H2,(H,27,28,29,30)/t16-/m1/s1
InChIKeyXIKNVPWEBHTZJN-MRXNPFEDSA-N
XLogP4.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine (CID 22859118) is (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine is FC(F)(F)c1cc(COC[C@@H](NCc2nn[nH]n2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine?
The InChIKey is XIKNVPWEBHTZJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17F6N5O/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)10-31-11-16(13-4-2-1-3-5-13)26-9-17-27-29-30-28-17/h1-8,16,26H,9-11H2,(H,27,28,29,30)/t16-/m1/s1.
What are the key properties of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine?
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine has a molecular weight of 445.37 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 22859118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).