1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol

C31H33F6N7O — CID 57486797

IUPAC1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC(C)O)n3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C31H33F6N7O/c1-17-4-3-5-22-12-23(28(38-26(17)22)39-27(20-6-7-20)21-8-9-21)16-43(29-40-42-44(41-29)14-18(2)45)15-19-10-24(30(32,33)34)13-25(11-19)31(35,36)37/h3-5,10-13,18,20-21,27,45H,6-9,14-16H2,1-2H3,(H,38,39)
InChIKeyURMPGJAMNIXORG-UHFFFAOYSA-N
MW633.64 g/mol
LogP6.76
Rot. Bonds11

About 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol

1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol (PubChem CID 57486797) has the molecular formula C31H33F6N7O and a molecular weight of 633.64 g/mol. Its IUPAC name is 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol
PubChem CID57486797
Molecular FormulaC31H33F6N7O
Molecular Weight633.64 g/mol
Exact Mass633.27
IUPAC Name1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC(C)O)n3)c(NC(C3CC3)C3CC3)nc12
InChIInChI=1S/C31H33F6N7O/c1-17-4-3-5-22-12-23(28(38-26(17)22)39-27(20-6-7-20)21-8-9-21)16-43(29-40-42-44(41-29)14-18(2)45)15-19-10-24(30(32,33)34)13-25(11-19)31(35,36)37/h3-5,10-13,18,20-21,27,45H,6-9,14-16H2,1-2H3,(H,38,39)
InChIKeyURMPGJAMNIXORG-UHFFFAOYSA-N
XLogP6.76
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol?
The IUPAC name of 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol (CID 57486797) is 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol?
The canonical SMILES for 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC(C)O)n3)c(NC(C3CC3)C3CC3)nc12.
What is the InChIKey of 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol?
The InChIKey is URMPGJAMNIXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N7O/c1-17-4-3-5-22-12-23(28(38-26(17)22)39-27(20-6-7-20)21-8-9-21)16-43(29-40-42-44(41-29)14-18(2)45)15-19-10-24(30(32,33)34)13-25(11-19)31(35,36)37/h3-5,10-13,18,20-21,27,45H,6-9,14-16H2,1-2H3,(H,38,39).
What are the key properties of 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol?
1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol has a molecular weight of 633.64 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(dicyclopropylmethylamino)-8-methylquinolin-3-yl]methyl]amino]tetrazol-2-yl]propan-2-ol is sourced from PubChem (CID 57486797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).