1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid

C33H41F3N4O4 — CID 44536540

IUPAC1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCN1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H40N4O2.C2HF3O2/c1-2-3-4-5-6-9-18-34-19-11-20-35(22-21-34)30(36)27-14-10-15-28(24-27)32-31(37)33-29-17-16-25-12-7-8-13-26(25)23-29;3-2(4,5)1(6)7/h7-8,10,12-17,23-24H,2-6,9,11,18-22H2,1H3,(H2,32,33,37);(H,6,7)
InChIKeyBWNSFVWSVXJOCM-UHFFFAOYSA-N
MW614.71 g/mol
LogP7.63
Rot. Bonds10

About 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536540) has the molecular formula C33H41F3N4O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536540
Molecular FormulaC33H41F3N4O4
Molecular Weight614.71 g/mol
Exact Mass614.31
IUPAC Name1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCN1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H40N4O2.C2HF3O2/c1-2-3-4-5-6-9-18-34-19-11-20-35(22-21-34)30(36)27-14-10-15-28(24-27)32-31(37)33-29-17-16-25-12-7-8-13-26(25)23-29;3-2(4,5)1(6)7/h7-8,10,12-17,23-24H,2-6,9,11,18-22H2,1H3,(H2,32,33,37);(H,6,7)
InChIKeyBWNSFVWSVXJOCM-UHFFFAOYSA-N
XLogP7.63
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536540) is 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid is CCCCCCCCN1CCCN(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is BWNSFVWSVXJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2.C2HF3O2/c1-2-3-4-5-6-9-18-34-19-11-20-35(22-21-34)30(36)27-14-10-15-28(24-27)32-31(37)33-29-17-16-25-12-7-8-13-26(25)23-29;3-2(4,5)1(6)7/h7-8,10,12-17,23-24H,2-6,9,11,18-22H2,1H3,(H2,32,33,37);(H,6,7).
What are the key properties of 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 614.71 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).