(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H29F3N4O4S — CID 135332825

IUPAC(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H29F3N4O4S/c1-3-17-14-34(26-31-12-21(13-32-26)27(28,29)30)15-20-11-19(7-10-23(17)20)25(36)33-24(16-35)18-5-8-22(9-6-18)39(37,38)4-2/h5-13,17,24,35H,3-4,14-16H2,1-2H3,(H,33,36)/t17-,24+/m1/s1
InChIKeyHWPHCHQXRUBKQX-OSPHWJPCSA-N
MW562.61 g/mol
LogP4.27
Rot. Bonds8

About (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 135332825) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID135332825
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H29F3N4O4S/c1-3-17-14-34(26-31-12-21(13-32-26)27(28,29)30)15-20-11-19(7-10-23(17)20)25(36)33-24(16-35)18-5-8-22(9-6-18)39(37,38)4-2/h5-13,17,24,35H,3-4,14-16H2,1-2H3,(H,33,36)/t17-,24+/m1/s1
InChIKeyHWPHCHQXRUBKQX-OSPHWJPCSA-N
XLogP4.27
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 135332825) is (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HWPHCHQXRUBKQX-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-3-17-14-34(26-31-12-21(13-32-26)27(28,29)30)15-20-11-19(7-10-23(17)20)25(36)33-24(16-35)18-5-8-22(9-6-18)39(37,38)4-2/h5-13,17,24,35H,3-4,14-16H2,1-2H3,(H,33,36)/t17-,24+/m1/s1.
What are the key properties of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 135332825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).