N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide

C19H20F3N5OS — CID 147818285

IUPACN-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nncc1-c1csc(C(=O)NCC(CN)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H20F3N5OS/c1-27-16(10-25-26-27)14-7-17(29-11-14)18(28)24-9-13(8-23)5-12-3-2-4-15(6-12)19(20,21)22/h2-4,6-7,10-11,13H,5,8-9,23H2,1H3,(H,24,28)
InChIKeyHOSVPZDSFRLAOT-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.11
Rot. Bonds7

About N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide

N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide (PubChem CID 147818285) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
PubChem CID147818285
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC NameN-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide
SMILESCn1nncc1-c1csc(C(=O)NCC(CN)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H20F3N5OS/c1-27-16(10-25-26-27)14-7-17(29-11-14)18(28)24-9-13(8-23)5-12-3-2-4-15(6-12)19(20,21)22/h2-4,6-7,10-11,13H,5,8-9,23H2,1H3,(H,24,28)
InChIKeyHOSVPZDSFRLAOT-UHFFFAOYSA-N
XLogP3.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide (CID 147818285) is N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide is Cn1nncc1-c1csc(C(=O)NCC(CN)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is HOSVPZDSFRLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c1-27-16(10-25-26-27)14-7-17(29-11-14)18(28)24-9-13(8-23)5-12-3-2-4-15(6-12)19(20,21)22/h2-4,6-7,10-11,13H,5,8-9,23H2,1H3,(H,24,28).
What are the key properties of N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide?
N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 423.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-3-[3-(trifluoromethyl)phenyl]propyl]-4-(3-methyltriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 147818285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).