N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C33H32ClF9N6O — CID 58966420

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Oc2ccccc2Cl)CC1
InChIInChI=1S/C33H32ClF9N6O/c1-3-28(48-12-10-25(11-13-48)50-29-7-5-4-6-27(29)34)26-9-8-22(31(35,36)37)16-21(26)19-49(30-44-46-47(2)45-30)18-20-14-23(32(38,39)40)17-24(15-20)33(41,42)43/h4-9,14-17,25,28H,3,10-13,18-19H2,1-2H3
InChIKeyIWKIJKZWPUGWLN-UHFFFAOYSA-N
MW735.10 g/mol
LogP9.12
Rot. Bonds10

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966420) has the molecular formula C33H32ClF9N6O and a molecular weight of 735.10 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID58966420
Molecular FormulaC33H32ClF9N6O
Molecular Weight735.10 g/mol
Exact Mass734.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Oc2ccccc2Cl)CC1
InChIInChI=1S/C33H32ClF9N6O/c1-3-28(48-12-10-25(11-13-48)50-29-7-5-4-6-27(29)34)26-9-8-22(31(35,36)37)16-21(26)19-49(30-44-46-47(2)45-30)18-20-14-23(32(38,39)40)17-24(15-20)33(41,42)43/h4-9,14-17,25,28H,3,10-13,18-19H2,1-2H3
InChIKeyIWKIJKZWPUGWLN-UHFFFAOYSA-N
XLogP9.12
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.10
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852
4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde
CID 58966540
1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one
CID 87849904
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966397
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide
CID 58966542
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24757053
4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile
CID 58966466
1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol
CID 162554114
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
CID 58966454
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968657
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966394

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966420) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Oc2ccccc2Cl)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is IWKIJKZWPUGWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF9N6O/c1-3-28(48-12-10-25(11-13-48)50-29-7-5-4-6-27(29)34)26-9-8-22(31(35,36)37)16-21(26)19-49(30-44-46-47(2)45-30)18-20-14-23(32(38,39)40)17-24(15-20)33(41,42)43/h4-9,14-17,25,28H,3,10-13,18-19H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 735.10 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).