2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid

C35H42F6N6O3 — CID 149275401

About 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid

2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid (PubChem CID 149275401) has the molecular formula C35H42F6N6O3 and a molecular weight of 708.75 g/mol. Its IUPAC name is 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid
• PubChem CID: 149275401
• Molecular Formula: C35H42F6N6O3
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.32
• IUPAC Name: 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid
• SMILES: CCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)C[C@H](CC)N1C(=O)C1CCC(CC(=O)O)CC1
• InChI: InChI=1S/C35H42F6N6O3/c1-3-5-29-15-30(14-28(4-2)47(29)32(50)23-8-6-21(7-9-23)12-31(48)49)46(33-42-16-24(17-43-33)25-18-44-45-19-25)20-22-10-26(34(36,37)38)13-27(11-22)35(39,40)41/h10-11,13,16-19,21,23,28-30H,3-9,12,14-15,20H2,1-2H3,(H,44,45)(H,48,49)/t21?,23?,28-,29+,30+/m0/s1
• InChIKey: XRXAJLQVRZZOKF-PKXCAVGUSA-N
• XLogP: 8.13
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid (CID 149275401) is 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid is CCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)C[C@H](CC)N1C(=O)C1CCC(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid?

The InChIKey is XRXAJLQVRZZOKF-PKXCAVGUSA-N. The full InChI is InChI=1S/C35H42F6N6O3/c1-3-5-29-15-30(14-28(4-2)47(29)32(50)23-8-6-21(7-9-23)12-31(48)49)46(33-42-16-24(17-43-33)25-18-44-45-19-25)20-22-10-26(34(36,37)38)13-27(11-22)35(39,40)41/h10-11,13,16-19,21,23,28-30H,3-9,12,14-15,20H2,1-2H3,(H,44,45)(H,48,49)/t21?,23?,28-,29+,30+/m0/s1.

What are the key properties of 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid?

2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid has a molecular weight of 708.75 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carbonyl]cyclohexyl]acetic acid is sourced from PubChem (CID 149275401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).