1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C29H32F6N2O2 — CID 134506981

IUPAC1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](c3ccccc3)[C@](C)(c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C29H32F6N2O2/c1-19(38)36-15-13-21(14-16-36)25(39)37-17-24(20-7-5-4-6-8-20)26(2,18-37)22-9-11-23(12-10-22)27(3,28(30,31)32)29(33,34)35/h4-12,21,24H,13-18H2,1-3H3/t24-,26+/m1/s1
InChIKeyVQJDEMCOOUADCH-RSXGOPAZSA-N
MW554.58 g/mol
LogP6.21
Rot. Bonds4

About 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 134506981) has the molecular formula C29H32F6N2O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID134506981
Molecular FormulaC29H32F6N2O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](c3ccccc3)[C@](C)(c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C29H32F6N2O2/c1-19(38)36-15-13-21(14-16-36)25(39)37-17-24(20-7-5-4-6-8-20)26(2,18-37)22-9-11-23(12-10-22)27(3,28(30,31)32)29(33,34)35/h4-12,21,24H,13-18H2,1-3H3/t24-,26+/m1/s1
InChIKeyVQJDEMCOOUADCH-RSXGOPAZSA-N
XLogP6.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134507077
4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 153313913
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 162056849
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone
CID 153313952
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 153313930
(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72869740
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 97152789
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620656
1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 153313944
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937477

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 134506981) is 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@H](c3ccccc3)[C@](C)(c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is VQJDEMCOOUADCH-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H32F6N2O2/c1-19(38)36-15-13-21(14-16-36)25(39)37-17-24(20-7-5-4-6-8-20)26(2,18-37)22-9-11-23(12-10-22)27(3,28(30,31)32)29(33,34)35/h4-12,21,24H,13-18H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 554.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methyl-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134506981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).