N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C27H29F3N4O3S — CID 135332716

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(c2ncc(C(F)(F)F)cn2)C3C(C)C)cc1
InChIInChI=1S/C27H29F3N4O3S/c1-4-38(36,37)22-8-5-18(6-9-22)14-31-25(35)20-7-10-23-19(13-20)11-12-34(24(23)17(2)3)26-32-15-21(16-33-26)27(28,29)30/h5-10,13,15-17,24H,4,11-12,14H2,1-3H3,(H,31,35)
InChIKeyBNQLWNYJKSNCDC-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.98
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 135332716) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID135332716
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(c2ncc(C(F)(F)F)cn2)C3C(C)C)cc1
InChIInChI=1S/C27H29F3N4O3S/c1-4-38(36,37)22-8-5-18(6-9-22)14-31-25(35)20-7-10-23-19(13-20)11-12-34(24(23)17(2)3)26-32-15-21(16-33-26)27(28,29)30/h5-10,13,15-17,24H,4,11-12,14H2,1-3H3,(H,31,35)
InChIKeyBNQLWNYJKSNCDC-UHFFFAOYSA-N
XLogP4.98
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 135332716) is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(c2ncc(C(F)(F)F)cn2)C3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is BNQLWNYJKSNCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-4-38(36,37)22-8-5-18(6-9-22)14-31-25(35)20-7-10-23-19(13-20)11-12-34(24(23)17(2)3)26-32-15-21(16-33-26)27(28,29)30/h5-10,13,15-17,24H,4,11-12,14H2,1-3H3,(H,31,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 135332716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).