3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid

C36H38F6N4O6S — CID 52913349

IUPAC3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C36H38F6N4O6S/c1-2-7-26-34(52-23-20-27(53-21-23)36(40,41)42,13-6-17-46(26)30(49)29-25(35(37,38)39)10-5-16-44-29)32(51)45-18-14-33(15-19-45,31(43)50)24-9-4-3-8-22(24)11-12-28(47)48/h3-5,8-10,16,20-21,26H,2,6-7,11-15,17-19H2,1H3,(H2,43,50)(H,47,48)/t26-,34+/m1/s1
InChIKeyUICKFNIZCNOXMT-SFRLIIPVSA-N
MW768.78 g/mol
LogP6.47
Rot. Bonds11

About 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid

3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid (PubChem CID 52913349) has the molecular formula C36H38F6N4O6S and a molecular weight of 768.78 g/mol. Its IUPAC name is 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid
PubChem CID52913349
Molecular FormulaC36H38F6N4O6S
Molecular Weight768.78 g/mol
Exact Mass768.24
IUPAC Name3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C36H38F6N4O6S/c1-2-7-26-34(52-23-20-27(53-21-23)36(40,41)42,13-6-17-46(26)30(49)29-25(35(37,38)39)10-5-16-44-29)32(51)45-18-14-33(15-19-45,31(43)50)24-9-4-3-8-22(24)11-12-28(47)48/h3-5,8-10,16,20-21,26H,2,6-7,11-15,17-19H2,1H3,(H2,43,50)(H,47,48)/t26-,34+/m1/s1
InChIKeyUICKFNIZCNOXMT-SFRLIIPVSA-N
XLogP6.47
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid (CID 52913349) is 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid 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)=O)(c2ccccc2CCC(=O)O)CC1.
What is the InChIKey of 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid?
The InChIKey is UICKFNIZCNOXMT-SFRLIIPVSA-N. The full InChI is InChI=1S/C36H38F6N4O6S/c1-2-7-26-34(52-23-20-27(53-21-23)36(40,41)42,13-6-17-46(26)30(49)29-25(35(37,38)39)10-5-16-44-29)32(51)45-18-14-33(15-19-45,31(43)50)24-9-4-3-8-22(24)11-12-28(47)48/h3-5,8-10,16,20-21,26H,2,6-7,11-15,17-19H2,1H3,(H2,43,50)(H,47,48)/t26-,34+/m1/s1.
What are the key properties of 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid?
3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid has a molecular weight of 768.78 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 52913349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).