3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H29ClF3N3O3 — CID 44524272

IUPAC3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O.C2HF3O2/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)22-10-12-25(13-11-22)28-26(31)23-4-2-5-24(27)18-23;3-2(4,5)1(6)7/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31);(H,6,7)
InChIKeyLNNXTUWGUSHGDE-UHFFFAOYSA-N
MW548.01 g/mol
LogP6.03
Rot. Bonds5

About 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524272) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524272
Molecular FormulaC28H29ClF3N3O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O.C2HF3O2/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)22-10-12-25(13-11-22)28-26(31)23-4-2-5-24(27)18-23;3-2(4,5)1(6)7/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31);(H,6,7)
InChIKeyLNNXTUWGUSHGDE-UHFFFAOYSA-N
XLogP6.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524272) is 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LNNXTUWGUSHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O.C2HF3O2/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)22-10-12-25(13-11-22)28-26(31)23-4-2-5-24(27)18-23;3-2(4,5)1(6)7/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31);(H,6,7).
What are the key properties of 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.01 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).