2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide

C23H31ClF3N3O3 — CID 129145892

IUPAC2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(N)=O)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H31ClF3N3O3/c1-14(2)22(33,23(25,26)27)21(32)30-11-7-16(8-12-30)15-5-9-29(10-6-15)17-3-4-18(20(28)31)19(24)13-17/h3-4,13-16,33H,5-12H2,1-2H3,(H2,28,31)
InChIKeyRWGWJWZXQJFIGW-UHFFFAOYSA-N
MW489.97 g/mol
LogP3.84
Rot. Bonds5

About 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide

2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide (PubChem CID 129145892) has the molecular formula C23H31ClF3N3O3 and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
PubChem CID129145892
Molecular FormulaC23H31ClF3N3O3
Molecular Weight489.97 g/mol
Exact Mass489.20
IUPAC Name2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(N)=O)c(Cl)c3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H31ClF3N3O3/c1-14(2)22(33,23(25,26)27)21(32)30-11-7-16(8-12-30)15-5-9-29(10-6-15)17-3-4-18(20(28)31)19(24)13-17/h3-4,13-16,33H,5-12H2,1-2H3,(H2,28,31)
InChIKeyRWGWJWZXQJFIGW-UHFFFAOYSA-N
XLogP3.84
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide (CID 129145892) is 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide is CC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(N)=O)c(Cl)c3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The InChIKey is RWGWJWZXQJFIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF3N3O3/c1-14(2)22(33,23(25,26)27)21(32)30-11-7-16(8-12-30)15-5-9-29(10-6-15)17-3-4-18(20(28)31)19(24)13-17/h3-4,13-16,33H,5-12H2,1-2H3,(H2,28,31).
What are the key properties of 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide has a molecular weight of 489.97 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129145892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).