1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole

C20H19F4N5 — CID 1435418

IUPAC1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
SMILESFc1ccc(Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)N2CCCC2)cc1
InChIInChI=1S/C20H19F4N5/c21-17-9-3-14(4-10-17)13-29-19(25-26-27-29)18(28-11-1-2-12-28)15-5-7-16(8-6-15)20(22,23)24/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyMCANRHITABOELN-GOSISDBHSA-N
MW405.40 g/mol
LogP4.06
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole

1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole (PubChem CID 1435418) has the molecular formula C20H19F4N5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
PubChem CID1435418
Molecular FormulaC20H19F4N5
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
SMILESFc1ccc(Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)N2CCCC2)cc1
InChIInChI=1S/C20H19F4N5/c21-17-9-3-14(4-10-17)13-29-19(25-26-27-29)18(28-11-1-2-12-28)15-5-7-16(8-6-15)20(22,23)24/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyMCANRHITABOELN-GOSISDBHSA-N
XLogP4.06
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3209845
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 1446597
1-[(R)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperidine
CID 1433509
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 3201583
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 1433407
2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 171668025
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014
1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998
1-(4-fluorophenyl)-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209982
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole (CID 1435418) is 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole is Fc1ccc(Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)N2CCCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole?
The InChIKey is MCANRHITABOELN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F4N5/c21-17-9-3-14(4-10-17)13-29-19(25-26-27-29)18(28-11-1-2-12-28)15-5-7-16(8-6-15)20(22,23)24/h3-10,18H,1-2,11-13H2/t18-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole?
1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole has a molecular weight of 405.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole is sourced from PubChem (CID 1435418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).