3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H27F6N3O3 — CID 87989025

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(C)C(=O)CCN1C(=O)c2ccccc2C(C(=O)NCC2CC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O3/c1-35(2)21(37)9-10-36-23(16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)22(24(38)34-14-15-7-8-15)19-5-3-4-6-20(19)25(36)39/h3-6,11-13,15,22-23H,7-10,14H2,1-2H3,(H,34,38)
InChIKeyHEXRMAJSQKEPHV-UHFFFAOYSA-N
MW555.52 g/mol
LogP5.01
Rot. Bonds7

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989025) has the molecular formula C27H27F6N3O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87989025
Molecular FormulaC27H27F6N3O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(C)C(=O)CCN1C(=O)c2ccccc2C(C(=O)NCC2CC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N3O3/c1-35(2)21(37)9-10-36-23(16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)22(24(38)34-14-15-7-8-15)19-5-3-4-6-20(19)25(36)39/h3-6,11-13,15,22-23H,7-10,14H2,1-2H3,(H,34,38)
InChIKeyHEXRMAJSQKEPHV-UHFFFAOYSA-N
XLogP5.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87989025) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN(C)C(=O)CCN1C(=O)c2ccccc2C(C(=O)NCC2CC2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HEXRMAJSQKEPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O3/c1-35(2)21(37)9-10-36-23(16-11-17(26(28,29)30)13-18(12-16)27(31,32)33)22(24(38)34-14-15-7-8-15)19-5-3-4-6-20(19)25(36)39/h3-6,11-13,15,22-23H,7-10,14H2,1-2H3,(H,34,38).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 555.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-[3-(dimethylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).