N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C31H41F3N6O3S — CID 22143346

IUPACN-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1
InChIInChI=1S/C31H41F3N6O3S/c1-3-13-39-16-12-26(35-18-21-6-9-23(44-2)10-7-21)27(20-39)37-28(41)19-36-29(42)24-17-22(31(32,33)34)8-11-25(24)38-30(43)40-14-4-5-15-40/h6-11,17,26-27,35H,3-5,12-16,18-20H2,1-2H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyJGMQOJSHZALBEB-UHFFFAOYSA-N
MW634.77 g/mol
LogP4.54
Rot. Bonds11

About N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 22143346) has the molecular formula C31H41F3N6O3S and a molecular weight of 634.77 g/mol. Its IUPAC name is N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID22143346
Molecular FormulaC31H41F3N6O3S
Molecular Weight634.77 g/mol
Exact Mass634.29
IUPAC NameN-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1
InChIInChI=1S/C31H41F3N6O3S/c1-3-13-39-16-12-26(35-18-21-6-9-23(44-2)10-7-21)27(20-39)37-28(41)19-36-29(42)24-17-22(31(32,33)34)8-11-25(24)38-30(43)40-14-4-5-15-40/h6-11,17,26-27,35H,3-5,12-16,18-20H2,1-2H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyJGMQOJSHZALBEB-UHFFFAOYSA-N
XLogP4.54
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 22143346) is N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1.
What is the InChIKey of N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is JGMQOJSHZALBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N6O3S/c1-3-13-39-16-12-26(35-18-21-6-9-23(44-2)10-7-21)27(20-39)37-28(41)19-36-29(42)24-17-22(31(32,33)34)8-11-25(24)38-30(43)40-14-4-5-15-40/h6-11,17,26-27,35H,3-5,12-16,18-20H2,1-2H3,(H,36,42)(H,37,41)(H,38,43).
What are the key properties of N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 634.77 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 22143346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).