Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid

C₃₀H₃₃ClF₃N₅O₄ — CID 68684911

About Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid

Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid (PubChem CID 68684911) has the molecular formula C₃₀H₃₃ClF₃N₅O₄ and a molecular weight of 620.07 g/mol. Its IUPAC name is tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid
• PubChem CID: 68684911
• Molecular Formula: C₃₀H₃₃ClF₃N₅O₄
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.22
• IUPAC Name: tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1CCCN(c2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1
• InChI: InChI=1S/C30H33ClF3N5O4/c1-29(2,3)39(28(41)42)21-7-5-15-38(18-21)27-35-14-13-26(37-27)43-22-8-4-6-19(16-22)9-12-25(40)36-20-10-11-24(31)23(17-20)30(32,33)34/h4,6,8,10-11,13-14,16-17,21H,5,7,9,12,15,18H2,1-3H3,(H,36,40)(H,41,42)
• InChIKey: ANEYYBXNHVPAES-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?

The IUPAC name of Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid (CID 68684911) is tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?

The canonical SMILES for Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCCN(c2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1.

What is the InChIKey of Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?

The InChIKey is ANEYYBXNHVPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O4/c1-29(2,3)39(28(41)42)21-7-5-15-38(18-21)27-35-14-13-26(37-27)43-22-8-4-6-19(16-22)9-12-25(40)36-20-10-11-24(31)23(17-20)30(32,33)34/h4,6,8,10-11,13-14,16-17,21H,5,7,9,12,15,18H2,1-3H3,(H,36,40)(H,41,42).

What are the key properties of Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?

Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid has a molecular weight of 620.07 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 68684911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68684911 — identifiers, structure, computed properties (public domain)

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