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

C28H33F3N4O3S — CID 118722757

IUPACN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C28H33F3N4O3S/c1-5-7-20-16-25(39-18(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)38-28(29,30)31/h6,8-11,15-17,24H,5,7,12-14H2,1-4H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyYDGPTQNAUYPLFV-XMMPIXPASA-N
MW562.66 g/mol
LogP4.99
Rot. Bonds12

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

N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (PubChem CID 118722757) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
PubChem CID118722757
Molecular FormulaC28H33F3N4O3S
Molecular Weight562.66 g/mol
Exact Mass562.22
IUPAC NameN-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C28H33F3N4O3S/c1-5-7-20-16-25(39-18(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)38-28(29,30)31/h6,8-11,15-17,24H,5,7,12-14H2,1-4H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyYDGPTQNAUYPLFV-XMMPIXPASA-N
XLogP4.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}-2-thiophenecarboxamide
CID 2814188
5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide
CID 91885438
4-(3-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 1485201
N-[(Z)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1919175
N-Cyclopentyl-2-[(2-methoxy-benzyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-4-yl-acetamide
CID 3202578
N-Cyclopentyl-2-[(4-methoxy-benzyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-4-yl-acetamide
CID 3202579
N-Cyclopentyl-2-(3-methoxy-phenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3202684
N-Cyclopentyl-2-[N-(4-methoxyphenyl)-2-(thiophen-2-ylformamido)acetamido]-2-(pyridin-3-YL)acetamide
CID 3211135
N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 3943571
N-hydroxy-5-(5-((2-methoxyphenethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 44418244
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
3-[(3-Methoxyphenyl)methyl]-6-(2-methyl-4-pyridinyl)thieno[2,3-d]pyrimidin-4-one
CID 156019065

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (CID 118722757) is N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(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-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The InChIKey is YDGPTQNAUYPLFV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-5-7-20-16-25(39-18(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)38-28(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-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is sourced from PubChem (CID 118722757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).