1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone

C27H23F7N2O2 — CID 147712380

IUPAC1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)Cc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F7N2O2/c1-24(19-8-10-21(28)11-9-19)16-36(23(37)13-17-3-2-12-35-14-17)15-22(24)18-4-6-20(7-5-18)25(38,26(29,30)31)27(32,33)34/h2-12,14,22,38H,13,15-16H2,1H3/t22-,24+/m0/s1
InChIKeyGUYUFHZCPURWOO-LADGPHEKSA-N
MW540.48 g/mol
LogP5.66
Rot. Bonds5

About 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone

1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 147712380) has the molecular formula C27H23F7N2O2 and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID147712380
Molecular FormulaC27H23F7N2O2
Molecular Weight540.48 g/mol
Exact Mass540.16
IUPAC Name1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)Cc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F7N2O2/c1-24(19-8-10-21(28)11-9-19)16-36(23(37)13-17-3-2-12-35-14-17)15-22(24)18-4-6-20(7-5-18)25(38,26(29,30)31)27(32,33)34/h2-12,14,22,38H,13,15-16H2,1H3/t22-,24+/m0/s1
InChIKeyGUYUFHZCPURWOO-LADGPHEKSA-N
XLogP5.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 16726072
N-cyclopropyl-N-((1s,4R)-4-hydroxy-4-(pyridin-3-yl)cyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25018527
N-((1s,4R)-4-cyano-4-(pyridin-3-yl)cyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25019046
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-(pyridin-2-yl)piperidin-1-yl)methanone
CID 46885815
US11078186, Example 112
CID 153313928
Benzilamide, N-allyl-N-(4-pyridylmethyl)-
CID 380040
((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-3-yl)pyrrolidin-3-yl)((3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885481
(4-Propan-2-ylphenyl)-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56665872
4-[Hydroxy-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 56669308
N-(4-cyano-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 70681309
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 118217559
US9771320, Example 311
CID 118220723

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone (CID 147712380) is 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)Cc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is GUYUFHZCPURWOO-LADGPHEKSA-N. The full InChI is InChI=1S/C27H23F7N2O2/c1-24(19-8-10-21(28)11-9-19)16-36(23(37)13-17-3-2-12-35-14-17)15-22(24)18-4-6-20(7-5-18)25(38,26(29,30)31)27(32,33)34/h2-12,14,22,38H,13,15-16H2,1H3/t22-,24+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone?
1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 540.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 147712380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).