3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C33H35F6N7 — CID 23729412

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC4CC4)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C33H35F6N7/c1-20-3-2-4-25-13-26(30(40-29(20)25)44(15-21-5-6-21)16-22-7-8-22)19-45(31-41-43-46(42-31)18-23-9-10-23)17-24-11-27(32(34,35)36)14-28(12-24)33(37,38)39/h2-4,11-14,21-23H,5-10,15-19H2,1H3
InChIKeyXSNJXVXUDKWNBO-UHFFFAOYSA-N
MW643.68 g/mol
LogP7.81
Rot. Bonds12

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729412) has the molecular formula C33H35F6N7 and a molecular weight of 643.68 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID23729412
Molecular FormulaC33H35F6N7
Molecular Weight643.68 g/mol
Exact Mass643.29
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC4CC4)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C33H35F6N7/c1-20-3-2-4-25-13-26(30(40-29(20)25)44(15-21-5-6-21)16-22-7-8-22)19-45(31-41-43-46(42-31)18-23-9-10-23)17-24-11-27(32(34,35)36)14-28(12-24)33(37,38)39/h2-4,11-14,21-23H,5-10,15-19H2,1H3
InChIKeyXSNJXVXUDKWNBO-UHFFFAOYSA-N
XLogP7.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729412) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CC4CC4)n3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is XSNJXVXUDKWNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N7/c1-20-3-2-4-25-13-26(30(40-29(20)25)44(15-21-5-6-21)16-22-7-8-22)19-45(31-41-43-46(42-31)18-23-9-10-23)17-24-11-27(32(34,35)36)14-28(12-24)33(37,38)39/h2-4,11-14,21-23H,5-10,15-19H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 643.68 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclopropylmethyl)tetrazol-5-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).