N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C31H36F3N3O4S — CID 68661019

IUPACN-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(C1CCN(C(=O)C(N)Cc2ccc(OCc3ccccc3)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N3O4S/c1-22(2)37(42(39,40)28-10-6-9-25(20-28)31(32,33)34)26-15-17-36(18-16-26)30(38)29(35)19-23-11-13-27(14-12-23)41-21-24-7-4-3-5-8-24/h3-14,20,22,26,29H,15-19,21,35H2,1-2H3
InChIKeyUYSPKGXFYGEWHV-UHFFFAOYSA-N
MW603.71 g/mol
LogP5.24
Rot. Bonds10

About N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68661019) has the molecular formula C31H36F3N3O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68661019
Molecular FormulaC31H36F3N3O4S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC NameN-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(C1CCN(C(=O)C(N)Cc2ccc(OCc3ccccc3)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N3O4S/c1-22(2)37(42(39,40)28-10-6-9-25(20-28)31(32,33)34)26-15-17-36(18-16-26)30(38)29(35)19-23-11-13-27(14-12-23)41-21-24-7-4-3-5-8-24/h3-14,20,22,26,29H,15-19,21,35H2,1-2H3
InChIKeyUYSPKGXFYGEWHV-UHFFFAOYSA-N
XLogP5.24
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 68661019) is N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CC(C)N(C1CCN(C(=O)C(N)Cc2ccc(OCc3ccccc3)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UYSPKGXFYGEWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O4S/c1-22(2)37(42(39,40)28-10-6-9-25(20-28)31(32,33)34)26-15-17-36(18-16-26)30(38)29(35)19-23-11-13-27(14-12-23)41-21-24-7-4-3-5-8-24/h3-14,20,22,26,29H,15-19,21,35H2,1-2H3.
What are the key properties of N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 603.71 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68661019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).