N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide

C18H16Cl2F3N5OS — CID 76576476

IUPACN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nnc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C18H16Cl2F3N5OS/c1-28-14(15(19)26-27-28)11-7-13(30-16(11)20)17(29)25-10(8-24)6-9-4-2-3-5-12(9)18(21,22)23/h2-5,7,10H,6,8,24H2,1H3,(H,25,29)
InChIKeyXGMIUPXENNBHPV-UHFFFAOYSA-N
MW478.33 g/mol
LogP4.17
Rot. Bonds6

About N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide

N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide (PubChem CID 76576476) has the molecular formula C18H16Cl2F3N5OS and a molecular weight of 478.33 g/mol. Its IUPAC name is N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
PubChem CID76576476
Molecular FormulaC18H16Cl2F3N5OS
Molecular Weight478.33 g/mol
Exact Mass477.04
IUPAC NameN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nnc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C18H16Cl2F3N5OS/c1-28-14(15(19)26-27-28)11-7-13(30-16(11)20)17(29)25-10(8-24)6-9-4-2-3-5-12(9)18(21,22)23/h2-5,7,10H,6,8,24H2,1H3,(H,25,29)
InChIKeyXGMIUPXENNBHPV-UHFFFAOYSA-N
XLogP4.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide (CID 76576476) is N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide is Cn1nnc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1Cl.
What is the InChIKey of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is XGMIUPXENNBHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5OS/c1-28-14(15(19)26-27-28)11-7-13(30-16(11)20)17(29)25-10(8-24)6-9-4-2-3-5-12(9)18(21,22)23/h2-5,7,10H,6,8,24H2,1H3,(H,25,29).
What are the key properties of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 478.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 76576476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).