N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

C28H33F3N4O2S — CID 118722758

IUPACN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C28H33F3N4O2S/c1-5-7-20-16-25(38-18(20)2)27(37)34-24(26(36)32-12-13-35(3)4)14-19-10-11-23(33-17-19)21-8-6-9-22(15-21)28(29,30)31/h6,8-11,15-17,24H,5,7,12-14H2,1-4H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyJVBABXCWGNKUHQ-XMMPIXPASA-N
MW546.66 g/mol
LogP5.11
Rot. Bonds11

About N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (PubChem CID 118722758) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
PubChem CID118722758
Molecular FormulaC28H33F3N4O2S
Molecular Weight546.66 g/mol
Exact Mass546.23
IUPAC NameN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C28H33F3N4O2S/c1-5-7-20-16-25(38-18(20)2)27(37)34-24(26(36)32-12-13-35(3)4)14-19-10-11-23(33-17-19)21-8-6-9-22(15-21)28(29,30)31/h6,8-11,15-17,24H,5,7,12-14H2,1-4H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyJVBABXCWGNKUHQ-XMMPIXPASA-N
XLogP5.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (CID 118722758) is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C.
What is the InChIKey of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The InChIKey is JVBABXCWGNKUHQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-5-7-20-16-25(38-18(20)2)27(37)34-24(26(36)32-12-13-35(3)4)14-19-10-11-23(33-17-19)21-8-6-9-22(15-21)28(29,30)31/h6,8-11,15-17,24H,5,7,12-14H2,1-4H3,(H,32,36)(H,34,37)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is sourced from PubChem (CID 118722758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).