N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

C29H34F3N3O2S — CID 118722762

IUPACN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37)/t25-/m1/s1
InChIKeyFCNFVEJKQISIMT-RUZDIDTESA-N
MW545.67 g/mol
LogP5.71
Rot. Bonds11

About N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (PubChem CID 118722762) has the molecular formula C29H34F3N3O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
PubChem CID118722762
Molecular FormulaC29H34F3N3O2S
Molecular Weight545.67 g/mol
Exact Mass545.23
IUPAC NameN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37)/t25-/m1/s1
InChIKeyFCNFVEJKQISIMT-RUZDIDTESA-N
XLogP5.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (CID 118722762) is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C.
What is the InChIKey of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The InChIKey is FCNFVEJKQISIMT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is sourced from PubChem (CID 118722762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).