N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide

C34H43F3N4O6S — CID 155066316

IUPACN-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide
SMILESCCCC1C(C(=O)N2CCC(c3ccccc3OCCCC(=O)NS(=O)(=O)C3CC3)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C34H43F3N4O6S/c1-2-7-29-26(9-5-18-41(29)33(44)27-22-38-17-14-28(27)34(35,36)37)32(43)40-19-15-23(16-20-40)25-8-3-4-10-30(25)47-21-6-11-31(42)39-48(45,46)24-12-13-24/h3-4,8,10,14,17,22-24,26,29H,2,5-7,9,11-13,15-16,18-21H2,1H3,(H,39,42)
InChIKeyXGOGAJLNDRXWAH-UHFFFAOYSA-N
MW692.80 g/mol
LogP5.29
Rot. Bonds12

About N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide

N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide (PubChem CID 155066316) has the molecular formula C34H43F3N4O6S and a molecular weight of 692.80 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide
PubChem CID155066316
Molecular FormulaC34H43F3N4O6S
Molecular Weight692.80 g/mol
Exact Mass692.29
IUPAC NameN-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide
SMILESCCCC1C(C(=O)N2CCC(c3ccccc3OCCCC(=O)NS(=O)(=O)C3CC3)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C34H43F3N4O6S/c1-2-7-29-26(9-5-18-41(29)33(44)27-22-38-17-14-28(27)34(35,36)37)32(43)40-19-15-23(16-20-40)25-8-3-4-10-30(25)47-21-6-11-31(42)39-48(45,46)24-12-13-24/h3-4,8,10,14,17,22-24,26,29H,2,5-7,9,11-13,15-16,18-21H2,1H3,(H,39,42)
InChIKeyXGOGAJLNDRXWAH-UHFFFAOYSA-N
XLogP5.29
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide (CID 155066316) is N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide is CCCC1C(C(=O)N2CCC(c3ccccc3OCCCC(=O)NS(=O)(=O)C3CC3)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide?
The InChIKey is XGOGAJLNDRXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O6S/c1-2-7-29-26(9-5-18-41(29)33(44)27-22-38-17-14-28(27)34(35,36)37)32(43)40-19-15-23(16-20-40)25-8-3-4-10-30(25)47-21-6-11-31(42)39-48(45,46)24-12-13-24/h3-4,8,10,14,17,22-24,26,29H,2,5-7,9,11-13,15-16,18-21H2,1H3,(H,39,42).
What are the key properties of N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide?
N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide has a molecular weight of 692.80 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide is sourced from PubChem (CID 155066316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).