5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid

C38H42F6N4O7S — CID 163676591

IUPAC5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
SMILESCCCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C38H42F6N4O7S/c1-2-9-28-36(55-24-22-29(56-23-24)38(42,43)44,14-8-18-48(28)32(51)31-26(37(39,40)41)11-7-17-46-31)34(53)47-19-15-35(16-20-47,33(45)52)25-10-3-4-12-27(25)54-21-6-5-13-30(49)50/h3-4,7,10-12,17,22-23,28H,2,5-6,8-9,13-16,18-21H2,1H3,(H2,45,52)(H,49,50)/t28?,36-/m0/s1
InChIKeyJHFHWDMFOJPXLT-NPJBGSGMSA-N
MW812.83 g/mol
LogP7.08
Rot. Bonds14

About 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid

5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (PubChem CID 163676591) has the molecular formula C38H42F6N4O7S and a molecular weight of 812.83 g/mol. Its IUPAC name is 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
PubChem CID163676591
Molecular FormulaC38H42F6N4O7S
Molecular Weight812.83 g/mol
Exact Mass812.27
IUPAC Name5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
SMILESCCCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C38H42F6N4O7S/c1-2-9-28-36(55-24-22-29(56-23-24)38(42,43)44,14-8-18-48(28)32(51)31-26(37(39,40)41)11-7-17-46-31)34(53)47-19-15-35(16-20-47,33(45)52)25-10-3-4-12-27(25)54-21-6-5-13-30(49)50/h3-4,7,10-12,17,22-23,28H,2,5-6,8-9,13-16,18-21H2,1H3,(H2,45,52)(H,49,50)/t28?,36-/m0/s1
InChIKeyJHFHWDMFOJPXLT-NPJBGSGMSA-N
XLogP7.08
TPSA152.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (CID 163676591) is 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is CCCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2OCCCCC(=O)O)CC1.
What is the InChIKey of 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The InChIKey is JHFHWDMFOJPXLT-NPJBGSGMSA-N. The full InChI is InChI=1S/C38H42F6N4O7S/c1-2-9-28-36(55-24-22-29(56-23-24)38(42,43)44,14-8-18-48(28)32(51)31-26(37(39,40)41)11-7-17-46-31)34(53)47-19-15-35(16-20-47,33(45)52)25-10-3-4-12-27(25)54-21-6-5-13-30(49)50/h3-4,7,10-12,17,22-23,28H,2,5-6,8-9,13-16,18-21H2,1H3,(H2,45,52)(H,49,50)/t28?,36-/m0/s1.
What are the key properties of 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid has a molecular weight of 812.83 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carbamoyl-1-[(3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 163676591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).