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

C22H31ClF3N7O2 — CID 126642236

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30ClN7.C2HF3O2/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20;3-2(4,5)1(6)7/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyMKLYLYHXNZSPPD-FERBBOLQSA-N
MW517.98 g/mol
LogP2.89
Rot. Bonds4

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

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 126642236) has the molecular formula C22H31ClF3N7O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID126642236
Molecular FormulaC22H31ClF3N7O2
Molecular Weight517.98 g/mol
Exact Mass517.22
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30ClN7.C2HF3O2/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20;3-2(4,5)1(6)7/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25);(H,6,7)/t18-;/m0./s1
InChIKeyMKLYLYHXNZSPPD-FERBBOLQSA-N
XLogP2.89
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid (CID 126642236) is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-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)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is CN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MKLYLYHXNZSPPD-FERBBOLQSA-N. The full InChI is InChI=1S/C20H30ClN7.C2HF3O2/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20;3-2(4,5)1(6)7/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25);(H,6,7)/t18-;/m0./s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 517.98 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126642236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).