2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane

C88H94F18N14O12 — CID 159943291

About 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane

2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane (PubChem CID 159943291) has the molecular formula C88H94F18N14O12 and a molecular weight of 1881.77 g/mol. Its IUPAC name is 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane.

Molecular Properties

• Compound Name: 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane
• PubChem CID: 159943291
• Molecular Formula: C88H94F18N14O12
• Molecular Weight: 1881.77 g/mol
• Exact Mass: 1880.69
• IUPAC Name: 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane
• SMILES: C.C.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(=O)O)(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(N)=O)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(N)=O)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H32F6N4O6.2C26H27F6N5O3.2CH4/c1-22(24-14-26(33(35,36)37)16-27(15-24)34(38,39)40)50-20-32(25-10-6-3-7-11-25)13-12-31(17-28(45)46,44-21-41-42-29(44)47)19-43(32)30(48)49-18-23-8-4-2-5-9-23;2*1-16(17-9-19(25(27,28)29)11-20(10-17)26(30,31)32)40-14-24(18-5-3-2-4-6-18)8-7-23(13-34-24,12-21(33)38)37-15-35-36-22(37)39;;/h2-11,14-16,21-22H,12-13,17-20H2,1H3,(H,42,47)(H,45,46);2*2-6,9-11,15-16,34H,7-8,12-14H2,1H3,(H2,33,38)(H,36,39);2*1H4/t22-,31-,32-;2*16-,23-,24-;;/m111../s1
• InChIKey: OBDXUMVVZZUDGV-YEUVBNFNSA-N
• XLogP: 16.63
• TPSA: 356.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.77
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane?

The IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane (CID 159943291) is 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane.

What is the SMILES notation for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane?

The canonical SMILES for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane is C.C.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(=O)O)(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(N)=O)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(N)=O)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane?

The InChIKey is OBDXUMVVZZUDGV-YEUVBNFNSA-N. The full InChI is InChI=1S/C34H32F6N4O6.2C26H27F6N5O3.2CH4/c1-22(24-14-26(33(35,36)37)16-27(15-24)34(38,39)40)50-20-32(25-10-6-3-7-11-25)13-12-31(17-28(45)46,44-21-41-42-29(44)47)19-43(32)30(48)49-18-23-8-4-2-5-9-23;2*1-16(17-9-19(25(27,28)29)11-20(10-17)26(30,31)32)40-14-24(18-5-3-2-4-6-18)8-7-23(13-34-24,12-21(33)38)37-15-35-36-22(37)39;;/h2-11,14-16,21-22H,12-13,17-20H2,1H3,(H,42,47)(H,45,46);2*2-6,9-11,15-16,34H,7-8,12-14H2,1H3,(H2,33,38)(H,36,39);2*1H4/t22-,31-,32-;2*16-,23-,24-;;/m111../s1.

What are the key properties of 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane?

2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane has a molecular weight of 1881.77 g/mol, XLogP of 16.63, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane is sourced from PubChem (CID 159943291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).