N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide

C19H22F3N5OS — CID 91096568

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1C1CN=NN1C
InChIInChI=1S/C19H22F3N5OS/c1-11-14(16-10-24-26-27(16)2)8-17(29-11)18(28)25-13(9-23)7-12-5-3-4-6-15(12)19(20,21)22/h3-6,8,13,16H,7,9-10,23H2,1-2H3,(H,25,28)/t13-,16?/m0/s1
InChIKeyZDSBSFDSMHVLBX-KNVGNIICSA-N
MW425.48 g/mol
LogP3.73
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 91096568) has the molecular formula C19H22F3N5OS and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID91096568
Molecular FormulaC19H22F3N5OS
Molecular Weight425.48 g/mol
Exact Mass425.15
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1C1CN=NN1C
InChIInChI=1S/C19H22F3N5OS/c1-11-14(16-10-24-26-27(16)2)8-17(29-11)18(28)25-13(9-23)7-12-5-3-4-6-15(12)19(20,21)22/h3-6,8,13,16H,7,9-10,23H2,1-2H3,(H,25,28)/t13-,16?/m0/s1
InChIKeyZDSBSFDSMHVLBX-KNVGNIICSA-N
XLogP3.73
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 91096568) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is Cc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1C1CN=NN1C.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is ZDSBSFDSMHVLBX-KNVGNIICSA-N. The full InChI is InChI=1S/C19H22F3N5OS/c1-11-14(16-10-24-26-27(16)2)8-17(29-11)18(28)25-13(9-23)7-12-5-3-4-6-15(12)19(20,21)22/h3-6,8,13,16H,7,9-10,23H2,1-2H3,(H,25,28)/t13-,16?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91096568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).