2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C30H31F6N5O2 — CID 118930614

IUPAC2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIInChI=1S/C30H31F6N5O2/c1-17-14-24(30(34,35)36)39-25(38-17)10-12-37-26(42)22-9-8-20(18-6-5-7-19(15-18)29(31,32)33)21-11-13-41(16-23(21)22)27(43)40-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,37,42)(H,40,43)
InChIKeyNMJKSWDXQFFJNS-UHFFFAOYSA-N
MW607.60 g/mol
LogP6.33
Rot. Bonds5

About 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930614) has the molecular formula C30H31F6N5O2 and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930614
Molecular FormulaC30H31F6N5O2
Molecular Weight607.60 g/mol
Exact Mass607.24
IUPAC Name2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIInChI=1S/C30H31F6N5O2/c1-17-14-24(30(34,35)36)39-25(38-17)10-12-37-26(42)22-9-8-20(18-6-5-7-19(15-18)29(31,32)33)21-11-13-41(16-23(21)22)27(43)40-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,37,42)(H,40,43)
InChIKeyNMJKSWDXQFFJNS-UHFFFAOYSA-N
XLogP6.33
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930614) is 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is NMJKSWDXQFFJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N5O2/c1-17-14-24(30(34,35)36)39-25(38-17)10-12-37-26(42)22-9-8-20(18-6-5-7-19(15-18)29(31,32)33)21-11-13-41(16-23(21)22)27(43)40-28(2,3)4/h5-9,14-15H,10-13,16H2,1-4H3,(H,37,42)(H,40,43).
What are the key properties of 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 607.60 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).