tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C39H49F3N6O5 — CID 156710270

About tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710270) has the molecular formula C39H49F3N6O5 and a molecular weight of 738.85 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 156710270
• Molecular Formula: C39H49F3N6O5
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.37
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)c(C(F)(F)F)c4)C4CC4)C3)c2)CC1
• InChI: InChI=1S/C39H49F3N6O5/c1-37(2,3)53-36(51)46-18-16-45(17-19-46)35(50)38(4,5)52-31-10-6-9-30(21-31)47-15-7-8-27(25-47)34(49)48(29-12-13-29)24-26-11-14-32(28-22-43-44-23-28)33(20-26)39(40,41)42/h6,9-11,14,20-23,27,29H,7-8,12-13,15-19,24-25H2,1-5H3,(H,43,44)/t27-/m1/s1
• InChIKey: YXPJFMDIWLHZPW-HHHXNRCGSA-N
• XLogP: 6.74
• TPSA: 111.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710270) is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)c(C(F)(F)F)c4)C4CC4)C3)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is YXPJFMDIWLHZPW-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H49F3N6O5/c1-37(2,3)53-36(51)46-18-16-45(17-19-46)35(50)38(4,5)52-31-10-6-9-30(21-31)47-15-7-8-27(25-47)34(49)48(29-12-13-29)24-26-11-14-32(28-22-43-44-23-28)33(20-26)39(40,41)42/h6,9-11,14,20-23,27,29H,7-8,12-13,15-19,24-25H2,1-5H3,(H,43,44)/t27-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 738.85 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).