2-[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]-2-oxoacetamide

C28H28F7N3O4 — CID 153313935

IUPAC2-[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]-2-oxoacetamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H28F7N3O4/c1-25(18-6-8-20(29)9-7-18)15-38(23(40)17-10-12-37(13-11-17)24(41)22(36)39)14-21(25)16-2-4-19(5-3-16)26(42,27(30,31)32)28(33,34)35/h2-9,17,21,42H,10-15H2,1H3,(H2,36,39)/t21-,25+/m0/s1
InChIKeyCHCJZXNIBIVOCD-SQJMNOBHSA-N
MW603.54 g/mol
LogP3.75
Rot. Bonds4

About 2-[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]-2-oxoacetamide

2-[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]-2-oxoacetamide (PubChem CID 153313935) has the molecular formula C28H28F7N3O4 and a molecular weight of 603.54 g/mol. Its IUPAC name is 2-[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]-2-oxoacetamide.

Molecular Properties

Compound Name2-[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]-2-oxoacetamide
PubChem CID153313935
Molecular FormulaC28H28F7N3O4
Molecular Weight603.54 g/mol
Exact Mass603.20
IUPAC Name2-[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]-2-oxoacetamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H28F7N3O4/c1-25(18-6-8-20(29)9-7-18)15-38(23(40)17-10-12-37(13-11-17)24(41)22(36)39)14-21(25)16-2-4-19(5-3-16)26(42,27(30,31)32)28(33,34)35/h2-9,17,21,42H,10-15H2,1H3,(H2,36,39)/t21-,25+/m0/s1
InChIKeyCHCJZXNIBIVOCD-SQJMNOBHSA-N
XLogP3.75
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-oxoacetamide?
The IUPAC name of 2-[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]-2-oxoacetamide (CID 153313935) is 2-[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]-2-oxoacetamide.
What is the SMILES notation for 2-[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]-2-oxoacetamide?
The canonical SMILES for 2-[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]-2-oxoacetamide is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[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]-2-oxoacetamide?
The InChIKey is CHCJZXNIBIVOCD-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H28F7N3O4/c1-25(18-6-8-20(29)9-7-18)15-38(23(40)17-10-12-37(13-11-17)24(41)22(36)39)14-21(25)16-2-4-19(5-3-16)26(42,27(30,31)32)28(33,34)35/h2-9,17,21,42H,10-15H2,1H3,(H2,36,39)/t21-,25+/m0/s1.
What are the key properties of 2-[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]-2-oxoacetamide?
2-[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]-2-oxoacetamide has a molecular weight of 603.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-2-oxoacetamide is sourced from PubChem (CID 153313935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).