N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine

C27H29F6N5 — CID 20780085

IUPACN-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN(CCC4CC4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIInChI=1S/C27H29F6N5/c1-16-13-17(2)22(18(3)14-16)38-24-20(5-4-10-34-24)37-21(23(27(31,32)33)35-25(37)38)15-36(11-8-19-6-7-19)12-9-26(28,29)30/h4-5,10,13-14,19H,6-9,11-12,15H2,1-3H3
InChIKeyPVTUEOIIOLSFQE-UHFFFAOYSA-N
MW537.55 g/mol
LogP7.17
Rot. Bonds8

About N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine

N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine (PubChem CID 20780085) has the molecular formula C27H29F6N5 and a molecular weight of 537.55 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine
PubChem CID20780085
Molecular FormulaC27H29F6N5
Molecular Weight537.55 g/mol
Exact Mass537.23
IUPAC NameN-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN(CCC4CC4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIInChI=1S/C27H29F6N5/c1-16-13-17(2)22(18(3)14-16)38-24-20(5-4-10-34-24)37-21(23(27(31,32)33)35-25(37)38)15-36(11-8-19-6-7-19)12-9-26(28,29)30/h4-5,10,13-14,19H,6-9,11-12,15H2,1-3H3
InChIKeyPVTUEOIIOLSFQE-UHFFFAOYSA-N
XLogP7.17
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine 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 N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine?
The IUPAC name of N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine (CID 20780085) is N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine is Cc1cc(C)c(-n2c3ncccc3n3c(CN(CCC4CC4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1.
What is the InChIKey of N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine?
The InChIKey is PVTUEOIIOLSFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N5/c1-16-13-17(2)22(18(3)14-16)38-24-20(5-4-10-34-24)37-21(23(27(31,32)33)35-25(37)38)15-36(11-8-19-6-7-19)12-9-26(28,29)30/h4-5,10,13-14,19H,6-9,11-12,15H2,1-3H3.
What are the key properties of N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine?
N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine has a molecular weight of 537.55 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-3,3,3-trifluoro-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 20780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).