3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid

C26H31ClF3N7O2 — CID 126641929

IUPAC3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30ClN7.C2HF3O2/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24;3-2(4,5)1(6)7/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyRKERWHHIOAPIRK-BOXHHOBZSA-N
MW566.03 g/mol
LogP4.21
Rot. Bonds4

About 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid

3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 126641929) has the molecular formula C26H31ClF3N7O2 and a molecular weight of 566.03 g/mol. Its IUPAC name is 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID126641929
Molecular FormulaC26H31ClF3N7O2
Molecular Weight566.03 g/mol
Exact Mass565.22
IUPAC Name3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30ClN7.C2HF3O2/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24;3-2(4,5)1(6)7/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyRKERWHHIOAPIRK-BOXHHOBZSA-N
XLogP4.21
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (CID 126641929) is 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RKERWHHIOAPIRK-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H30ClN7.C2HF3O2/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24;3-2(4,5)1(6)7/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29);(H,6,7)/t21-;/m0./s1.
What are the key properties of 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 566.03 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126641929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).