4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid

C37H38F6N4O6S — CID 52913797

IUPAC4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(Oc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C37H38F6N4O6S/c1-2-8-28-35(53-24-21-29(54-22-24)37(41,42)43,13-7-17-47(28)32(50)31-26(36(38,39)40)10-5-16-45-31)33(51)46-18-14-34(23-44,15-19-46)25-9-3-4-11-27(25)52-20-6-12-30(48)49/h3-5,9-11,16,21-22,28H,2,6-8,12-15,17-20H2,1H3,(H,48,49)/t28-,35+/m1/s1/i6D2,12D2,20D2
InChIKeyCRXPUMWVZIEGDK-IXDABQBCSA-N
MW786.82 g/mol
LogP7.73
Rot. Bonds12

About 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid

4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid (PubChem CID 52913797) has the molecular formula C37H38F6N4O6S and a molecular weight of 786.82 g/mol. Its IUPAC name is 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid.

Molecular Properties

Compound Name4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid
PubChem CID52913797
Molecular FormulaC37H38F6N4O6S
Molecular Weight786.82 g/mol
Exact Mass786.28
IUPAC Name4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(Oc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1)C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C37H38F6N4O6S/c1-2-8-28-35(53-24-21-29(54-22-24)37(41,42)43,13-7-17-47(28)32(50)31-26(36(38,39)40)10-5-16-45-31)33(51)46-18-14-34(23-44,15-19-46)25-9-3-4-11-27(25)52-20-6-12-30(48)49/h3-5,9-11,16,21-22,28H,2,6-8,12-15,17-20H2,1H3,(H,48,49)/t28-,35+/m1/s1/i6D2,12D2,20D2
InChIKeyCRXPUMWVZIEGDK-IXDABQBCSA-N
XLogP7.73
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The IUPAC name of 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid (CID 52913797) is 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid.
What is the SMILES notation for 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The canonical SMILES for 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid is [2H]C([2H])(Oc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1)C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The InChIKey is CRXPUMWVZIEGDK-IXDABQBCSA-N. The full InChI is InChI=1S/C37H38F6N4O6S/c1-2-8-28-35(53-24-21-29(54-22-24)37(41,42)43,13-7-17-47(28)32(50)31-26(36(38,39)40)10-5-16-45-31)33(51)46-18-14-34(23-44,15-19-46)25-9-3-4-11-27(25)52-20-6-12-30(48)49/h3-5,9-11,16,21-22,28H,2,6-8,12-15,17-20H2,1H3,(H,48,49)/t28-,35+/m1/s1/i6D2,12D2,20D2.
What are the key properties of 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid has a molecular weight of 786.82 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-2,2,3,3,4,4-hexadeuteriobutanoic acid is sourced from PubChem (CID 52913797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).