[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone

C27H23F6NO2 — CID 149037518

IUPAC[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone
SMILESC[C@]1(c2ccccc2)CN(C(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F6NO2/c1-24(20-10-6-3-7-11-20)17-34(23(35)19-8-4-2-5-9-19)16-22(24)18-12-14-21(15-13-18)25(36,26(28,29)30)27(31,32)33/h2-15,22,36H,16-17H2,1H3/t22-,24+/m0/s1
InChIKeyQGXLQHDKLPYLDY-LADGPHEKSA-N
MW507.47 g/mol
LogP6.20
Rot. Bonds4

About [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone

[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone (PubChem CID 149037518) has the molecular formula C27H23F6NO2 and a molecular weight of 507.47 g/mol. Its IUPAC name is [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone
PubChem CID149037518
Molecular FormulaC27H23F6NO2
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone
SMILESC[C@]1(c2ccccc2)CN(C(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F6NO2/c1-24(20-10-6-3-7-11-20)17-34(23(35)19-8-4-2-5-9-19)16-22(24)18-12-14-21(15-13-18)25(36,26(28,29)30)27(31,32)33/h2-15,22,36H,16-17H2,1H3/t22-,24+/m0/s1
InChIKeyQGXLQHDKLPYLDY-LADGPHEKSA-N
XLogP6.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(2-cyanoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987396
N-[4-(2-cyano-2,2-dimethylethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987477
N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
N-{4-[(1-cyanocyclopropyl)methyl]cyclohexyl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263220
Cyclohexyl benzamide derivative, 9
CID 15986762
N-[4-(2-carbamoylethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987397
N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 24824766
N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263219
Cyclohexyl benzamide derivative, 12
CID 25263221
1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CID 153313896
Pyrrolidin-1-yl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]methanone
CID 10132088
N-(2-cyanoethyl)-N-ethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10133605

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone (CID 149037518) is [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone is C[C@]1(c2ccccc2)CN(C(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone?
The InChIKey is QGXLQHDKLPYLDY-LADGPHEKSA-N. The full InChI is InChI=1S/C27H23F6NO2/c1-24(20-10-6-3-7-11-20)17-34(23(35)19-8-4-2-5-9-19)16-22(24)18-12-14-21(15-13-18)25(36,26(28,29)30)27(31,32)33/h2-15,22,36H,16-17H2,1H3/t22-,24+/m0/s1.
What are the key properties of [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone?
[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone has a molecular weight of 507.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 149037518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).