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

C22H22F6N2O2 — CID 134501178

IUPAC2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide
SMILESC[C@]1(c2ccccc2)CN(CC(N)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2O2/c1-19(15-5-3-2-4-6-15)13-30(12-18(29)31)11-17(19)14-7-9-16(10-8-14)20(32,21(23,24)25)22(26,27)28/h2-10,17,32H,11-13H2,1H3,(H2,29,31)/t17-,19+/m0/s1
InChIKeyNANKRNOZMVMNLJ-PKOBYXMFSA-N
MW460.42 g/mol
LogP3.84
Rot. Bonds5

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

2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide (PubChem CID 134501178) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide
PubChem CID134501178
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide
SMILESC[C@]1(c2ccccc2)CN(CC(N)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2O2/c1-19(15-5-3-2-4-6-15)13-30(12-18(29)31)11-17(19)14-7-9-16(10-8-14)20(32,21(23,24)25)22(26,27)28/h2-10,17,32H,11-13H2,1H3,(H2,29,31)/t17-,19+/m0/s1
InChIKeyNANKRNOZMVMNLJ-PKOBYXMFSA-N
XLogP3.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide (CID 134501178) is 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide is C[C@]1(c2ccccc2)CN(CC(N)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide?
The InChIKey is NANKRNOZMVMNLJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-19(15-5-3-2-4-6-15)13-30(12-18(29)31)11-17(19)14-7-9-16(10-8-14)20(32,21(23,24)25)22(26,27)28/h2-10,17,32H,11-13H2,1H3,(H2,29,31)/t17-,19+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide?
2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide has a molecular weight of 460.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 134501178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).