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-methylsulfonylpentanamide

C39H43F6N5O7S2 — CID 52913686

IUPAC5-[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-methylsulfonylpentanamide
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCC(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C39H43F6N5O7S2/c1-3-10-30-37(57-26-23-31(58-24-26)39(43,44)45,15-9-19-50(30)34(52)33-28(38(40,41)42)12-8-18-47-33)35(53)49-20-16-36(25-46,17-21-49)27-11-4-5-13-29(27)56-22-7-6-14-32(51)48-59(2,54)55/h4-5,8,11-13,18,23-24,30H,3,6-7,9-10,14-17,19-22H2,1-2H3,(H,48,51)/t30-,37+/m1/s1
InChIKeyREFOGQYQWJAMJI-RZFQCGOMSA-N
MW871.92 g/mol
LogP7.11
Rot. Bonds14

About 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-methylsulfonylpentanamide

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-methylsulfonylpentanamide (PubChem CID 52913686) has the molecular formula C39H43F6N5O7S2 and a molecular weight of 871.92 g/mol. Its IUPAC name is 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-methylsulfonylpentanamide.

Molecular Properties

Compound Name5-[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-methylsulfonylpentanamide
PubChem CID52913686
Molecular FormulaC39H43F6N5O7S2
Molecular Weight871.92 g/mol
Exact Mass871.25
IUPAC Name5-[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-methylsulfonylpentanamide
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCC(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C39H43F6N5O7S2/c1-3-10-30-37(57-26-23-31(58-24-26)39(43,44)45,15-9-19-50(30)34(52)33-28(38(40,41)42)12-8-18-47-33)35(53)49-20-16-36(25-46,17-21-49)27-11-4-5-13-29(27)56-22-7-6-14-32(51)48-59(2,54)55/h4-5,8,11-13,18,23-24,30H,3,6-7,9-10,14-17,19-22H2,1-2H3,(H,48,51)/t30-,37+/m1/s1
InChIKeyREFOGQYQWJAMJI-RZFQCGOMSA-N
XLogP7.11
TPSA159.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.92
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-methylsulfonylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methylsulfonylpentanamide?
The IUPAC name of 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-methylsulfonylpentanamide (CID 52913686) is 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-methylsulfonylpentanamide.
What is the SMILES notation for 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-methylsulfonylpentanamide?
The canonical SMILES for 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-methylsulfonylpentanamide is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCC(=O)NS(C)(=O)=O)CC1.
What is the InChIKey of 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-methylsulfonylpentanamide?
The InChIKey is REFOGQYQWJAMJI-RZFQCGOMSA-N. The full InChI is InChI=1S/C39H43F6N5O7S2/c1-3-10-30-37(57-26-23-31(58-24-26)39(43,44)45,15-9-19-50(30)34(52)33-28(38(40,41)42)12-8-18-47-33)35(53)49-20-16-36(25-46,17-21-49)27-11-4-5-13-29(27)56-22-7-6-14-32(51)48-59(2,54)55/h4-5,8,11-13,18,23-24,30H,3,6-7,9-10,14-17,19-22H2,1-2H3,(H,48,51)/t30-,37+/m1/s1.
What are the key properties of 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-methylsulfonylpentanamide?
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-methylsulfonylpentanamide has a molecular weight of 871.92 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfonylpentanamide is sourced from PubChem (CID 52913686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).