[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol

C27H31F9N6O — CID 143538968

IUPAC[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NNN(C)N1)N1CCCC1CO
InChIInChI=1S/C27H31F9N6O/c1-3-23(42-8-4-5-21(42)15-43)22-7-6-18(25(28,29)30)11-17(22)14-41(24-37-39-40(2)38-24)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-7,9-12,21,23,39,43H,3-5,8,13-15H2,1-2H3,(H,37,38)
InChIKeyHIIAGCWHZQXEBG-UHFFFAOYSA-N
MW626.57 g/mol
LogP5.88
Rot. Bonds8

About [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol

[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol (PubChem CID 143538968) has the molecular formula C27H31F9N6O and a molecular weight of 626.57 g/mol. Its IUPAC name is [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol
PubChem CID143538968
Molecular FormulaC27H31F9N6O
Molecular Weight626.57 g/mol
Exact Mass626.24
IUPAC Name[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NNN(C)N1)N1CCCC1CO
InChIInChI=1S/C27H31F9N6O/c1-3-23(42-8-4-5-21(42)15-43)22-7-6-18(25(28,29)30)11-17(22)14-41(24-37-39-40(2)38-24)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-7,9-12,21,23,39,43H,3-5,8,13-15H2,1-2H3,(H,37,38)
InChIKeyHIIAGCWHZQXEBG-UHFFFAOYSA-N
XLogP5.88
TPSA66.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol (CID 143538968) is [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NNN(C)N1)N1CCCC1CO.
What is the InChIKey of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is HIIAGCWHZQXEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F9N6O/c1-3-23(42-8-4-5-21(42)15-43)22-7-6-18(25(28,29)30)11-17(22)14-41(24-37-39-40(2)38-24)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-7,9-12,21,23,39,43H,3-5,8,13-15H2,1-2H3,(H,37,38).
What are the key properties of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol?
[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 626.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 143538968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).