N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline

C20H22FN5O — CID 1375153

IUPACN-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline
SMILESCN(c1ccccc1)[C@@H](c1ccc(F)cc1)c1nnnn1C[C@@H]1CCCO1
InChIInChI=1S/C20H22FN5O/c1-25(17-6-3-2-4-7-17)19(15-9-11-16(21)12-10-15)20-22-23-24-26(20)14-18-8-5-13-27-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKTRHXHKCTSKFGP-OALUTQOASA-N
MW367.43 g/mol
LogP3.22
Rot. Bonds6

About N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline

N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline (PubChem CID 1375153) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline
PubChem CID1375153
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline
SMILESCN(c1ccccc1)[C@@H](c1ccc(F)cc1)c1nnnn1C[C@@H]1CCCO1
InChIInChI=1S/C20H22FN5O/c1-25(17-6-3-2-4-7-17)19(15-9-11-16(21)12-10-15)20-22-23-24-26(20)14-18-8-5-13-27-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKTRHXHKCTSKFGP-OALUTQOASA-N
XLogP3.22
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-(4-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine
CID 861168
1-benzyl-4-[(R)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625706
1-(4-fluorophenyl)-4-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389056
1-(4-fluorophenyl)-4-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389059
1-ethyl-4-[(4-fluorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209548
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868
1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668338
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
1-(4-fluorophenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 23913682
1-(4-fluorophenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 7388814
5-[(R)-(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[[(2S)-oxolan-2-yl]methyl]tetrazole
CID 861323

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline?
The IUPAC name of N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline (CID 1375153) is N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline is CN(c1ccccc1)[C@@H](c1ccc(F)cc1)c1nnnn1C[C@@H]1CCCO1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline?
The InChIKey is KTRHXHKCTSKFGP-OALUTQOASA-N. The full InChI is InChI=1S/C20H22FN5O/c1-25(17-6-3-2-4-7-17)19(15-9-11-16(21)12-10-15)20-22-23-24-26(20)14-18-8-5-13-27-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline?
N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline has a molecular weight of 367.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline is sourced from PubChem (CID 1375153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).