2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C29H37ClFN3O2 — CID 129145826

IUPAC2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCC(F)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C29H37ClFN3O2/c1-4-29(31,23-8-6-5-7-9-23)28(36)34-18-14-22(15-19-34)21-12-16-33(17-13-21)24-10-11-25(26(30)20-24)27(35)32(2)3/h5-11,20-22H,4,12-19H2,1-3H3
InChIKeyDZMKHJLGCALADM-UHFFFAOYSA-N
MW514.09 g/mol
LogP5.77
Rot. Bonds6

About 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145826) has the molecular formula C29H37ClFN3O2 and a molecular weight of 514.09 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145826
Molecular FormulaC29H37ClFN3O2
Molecular Weight514.09 g/mol
Exact Mass513.26
IUPAC Name2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCCC(F)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C29H37ClFN3O2/c1-4-29(31,23-8-6-5-7-9-23)28(36)34-18-14-22(15-19-34)21-12-16-33(17-13-21)24-10-11-25(26(30)20-24)27(35)32(2)3/h5-11,20-22H,4,12-19H2,1-3H3
InChIKeyDZMKHJLGCALADM-UHFFFAOYSA-N
XLogP5.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145826) is 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CCC(F)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is DZMKHJLGCALADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN3O2/c1-4-29(31,23-8-6-5-7-9-23)28(36)34-18-14-22(15-19-34)21-12-16-33(17-13-21)24-10-11-25(26(30)20-24)27(35)32(2)3/h5-11,20-22H,4,12-19H2,1-3H3.
What are the key properties of 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 514.09 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-(2-fluoro-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).