6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one

C38H43F6N3O4S — CID 88854500

IUPAC6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CCCCC(C)=O)(c2ccccc2)CC1
InChIInChI=1S/C38H43F6N3O4S/c1-3-11-30-36(51-28-24-31(52-25-28)38(42,43)44,17-10-21-47(30)33(49)32-29(37(39,40)41)15-9-20-45-32)34(50)46-22-18-35(19-23-46,16-8-7-12-26(2)48)27-13-5-4-6-14-27/h4-6,9,13-15,20,24-25,30H,3,7-8,10-12,16-19,21-23H2,1-2H3/t30-,36+/m1/s1
InChIKeyFOZPUVYAHUOSER-GERKYKROSA-N
MW751.83 g/mol
LogP9.11
Rot. Bonds12

About 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one

6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one (PubChem CID 88854500) has the molecular formula C38H43F6N3O4S and a molecular weight of 751.83 g/mol. Its IUPAC name is 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one.

Molecular Properties

Compound Name6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one
PubChem CID88854500
Molecular FormulaC38H43F6N3O4S
Molecular Weight751.83 g/mol
Exact Mass751.29
IUPAC Name6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CCCCC(C)=O)(c2ccccc2)CC1
InChIInChI=1S/C38H43F6N3O4S/c1-3-11-30-36(51-28-24-31(52-25-28)38(42,43)44,17-10-21-47(30)33(49)32-29(37(39,40)41)15-9-20-45-32)34(50)46-22-18-35(19-23-46,16-8-7-12-26(2)48)27-13-5-4-6-14-27/h4-6,9,13-15,20,24-25,30H,3,7-8,10-12,16-19,21-23H2,1-2H3/t30-,36+/m1/s1
InChIKeyFOZPUVYAHUOSER-GERKYKROSA-N
XLogP9.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one with MolForge

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Related Compounds

4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid
CID 174993026
1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
CID 88854620
4-[2-fluoro-6-[4-(methylamino)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
CID 146917391
trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid
CID 87273605
6-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 71610640
5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide
CID 88854449
[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 154235658
3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
CID 71611446
5-[2-[4-amino-1-[1-[3-(difluoromethyl)pyridine-2-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 123152474
2,2-dimethyl-5-[(3E,5Z)-3-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hepta-3,5-dien-1-yn-4-yl]oxypentanoic acid
CID 162588916
2-[6-bromo-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 71610633
5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid
CID 163517977

Frequently Asked Questions

What is the IUPAC name of 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one?
The IUPAC name of 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one (CID 88854500) is 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one.
What is the SMILES notation for 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one?
The canonical SMILES for 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CCCCC(C)=O)(c2ccccc2)CC1.
What is the InChIKey of 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one?
The InChIKey is FOZPUVYAHUOSER-GERKYKROSA-N. The full InChI is InChI=1S/C38H43F6N3O4S/c1-3-11-30-36(51-28-24-31(52-25-28)38(42,43)44,17-10-21-47(30)33(49)32-29(37(39,40)41)15-9-20-45-32)34(50)46-22-18-35(19-23-46,16-8-7-12-26(2)48)27-13-5-4-6-14-27/h4-6,9,13-15,20,24-25,30H,3,7-8,10-12,16-19,21-23H2,1-2H3/t30-,36+/m1/s1.
What are the key properties of 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one?
6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one has a molecular weight of 751.83 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one is sourced from PubChem (CID 88854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).