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

C26H29ClF3N7O2 — CID 126650653

IUPAC3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1c2ccccc2C=NC(Cc2ccc(Cl)cc2)[C@@H]1C1CCN(c2n[nH]c(N)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN7.C2HF3O2/c1-31-21-5-3-2-4-18(21)15-27-20(14-16-6-8-19(25)9-7-16)22(31)17-10-12-32(13-11-17)24-28-23(26)29-30-24;3-2(4,5)1(6)7/h2-9,15,17,20,22H,10-14H2,1H3,(H3,26,28,29,30);(H,6,7)/t20?,22-;/m0./s1
InChIKeySEVKRNDUPPPZFD-LCOAMIHASA-N
MW564.01 g/mol
LogP4.44
Rot. Bonds4

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

3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 126650653) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID126650653
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1c2ccccc2C=NC(Cc2ccc(Cl)cc2)[C@@H]1C1CCN(c2n[nH]c(N)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN7.C2HF3O2/c1-31-21-5-3-2-4-18(21)15-27-20(14-16-6-8-19(25)9-7-16)22(31)17-10-12-32(13-11-17)24-28-23(26)29-30-24;3-2(4,5)1(6)7/h2-9,15,17,20,22H,10-14H2,1H3,(H3,26,28,29,30);(H,6,7)/t20?,22-;/m0./s1
InChIKeySEVKRNDUPPPZFD-LCOAMIHASA-N
XLogP4.44
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (CID 126650653) is 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is CN1c2ccccc2C=NC(Cc2ccc(Cl)cc2)[C@@H]1C1CCN(c2n[nH]c(N)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SEVKRNDUPPPZFD-LCOAMIHASA-N. The full InChI is InChI=1S/C24H28ClN7.C2HF3O2/c1-31-21-5-3-2-4-18(21)15-27-20(14-16-6-8-19(25)9-7-16)22(31)17-10-12-32(13-11-17)24-28-23(26)29-30-24;3-2(4,5)1(6)7/h2-9,15,17,20,22H,10-14H2,1H3,(H3,26,28,29,30);(H,6,7)/t20?,22-;/m0./s1.
What are the key properties of 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 564.01 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-3-[(4-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126650653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).