2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

C26H35ClF5N3O3 — CID 129145851

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H35ClF5N3O3/c1-16(2)24(38,25(28,29)26(30,31)32)23(37)35-13-9-18(10-14-35)17-7-11-34(12-8-17)19-5-6-20(21(27)15-19)22(36)33(3)4/h5-6,15-18,38H,7-14H2,1-4H3
InChIKeyNJJVZCQTHOYJLE-UHFFFAOYSA-N
MW568.03 g/mol
LogP5.08
Rot. Bonds6

About 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (PubChem CID 129145851) has the molecular formula C26H35ClF5N3O3 and a molecular weight of 568.03 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
PubChem CID129145851
Molecular FormulaC26H35ClF5N3O3
Molecular Weight568.03 g/mol
Exact Mass567.23
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H35ClF5N3O3/c1-16(2)24(38,25(28,29)26(30,31)32)23(37)35-13-9-18(10-14-35)17-7-11-34(12-8-17)19-5-6-20(21(27)15-19)22(36)33(3)4/h5-6,15-18,38H,7-14H2,1-4H3
InChIKeyNJJVZCQTHOYJLE-UHFFFAOYSA-N
XLogP5.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (CID 129145851) is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is CC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The InChIKey is NJJVZCQTHOYJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF5N3O3/c1-16(2)24(38,25(28,29)26(30,31)32)23(37)35-13-9-18(10-14-35)17-7-11-34(12-8-17)19-5-6-20(21(27)15-19)22(36)33(3)4/h5-6,15-18,38H,7-14H2,1-4H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide has a molecular weight of 568.03 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129145851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).