N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide

C29H29F3N2O4S — CID 149216642

IUPACN-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CC2)cc1
InChIInChI=1S/C29H29F3N2O4S/c1-2-39(37,38)24-10-3-19(4-11-24)26(17-35)33-27(36)20-5-12-25-21(15-20)16-34(18-28(25)13-14-28)23-8-6-22(7-9-23)29(30,31)32/h3-12,15,26,35H,2,13-14,16-18H2,1H3,(H,33,36)/t26-/m1/s1
InChIKeyXHQDJKRLDDEUBM-AREMUKBSSA-N
MW558.62 g/mol
LogP5.01
Rot. Bonds7

About N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide

N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (PubChem CID 149216642) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
PubChem CID149216642
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC NameN-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CC2)cc1
InChIInChI=1S/C29H29F3N2O4S/c1-2-39(37,38)24-10-3-19(4-11-24)26(17-35)33-27(36)20-5-12-25-21(15-20)16-34(18-28(25)13-14-28)23-8-6-22(7-9-23)29(30,31)32/h3-12,15,26,35H,2,13-14,16-18H2,1H3,(H,33,36)/t26-/m1/s1
InChIKeyXHQDJKRLDDEUBM-AREMUKBSSA-N
XLogP5.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
(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
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150395436
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146297998
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (CID 149216642) is N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is CCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)CC32CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The InChIKey is XHQDJKRLDDEUBM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-2-39(37,38)24-10-3-19(4-11-24)26(17-35)33-27(36)20-5-12-25-21(15-20)16-34(18-28(25)13-14-28)23-8-6-22(7-9-23)29(30,31)32/h3-12,15,26,35H,2,13-14,16-18H2,1H3,(H,33,36)/t26-/m1/s1.
What are the key properties of N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 149216642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).