1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

C17H32F4N6O — CID 140900538

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H32F4N6O/c1-10-8-14(23-7-3-2-6-22)26-15(24-10)27-16(28)25-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,23-24,26H,2-9,22H2,1H3,(H2,25,27,28)
InChIKeyQQADVTPWUWQAMU-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.26
Rot. Bonds7

About 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900538) has the molecular formula C17H32F4N6O and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900538
Molecular FormulaC17H32F4N6O
Molecular Weight412.48 g/mol
Exact Mass412.26
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H32F4N6O/c1-10-8-14(23-7-3-2-6-22)26-15(24-10)27-16(28)25-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,23-24,26H,2-9,22H2,1H3,(H2,25,27,28)
InChIKeyQQADVTPWUWQAMU-UHFFFAOYSA-N
XLogP1.26
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

US20240262804, Example 14
CID 172430221
US20240262804, Example 15
CID 172430222
US20240262804, Example 16
CID 172430223
US20240262804, Example 52
CID 172430242
US20240262804, Example 66
CID 172430250
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469604
2-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469607
2-[1-(4,4-Difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469624
N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 77657955
1-Piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 123276512
5-Ethyl-4-octan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 123546739
5-Ethyl-4-nonan-3-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 123980313

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (CID 140900538) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is QQADVTPWUWQAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F4N6O/c1-10-8-14(23-7-3-2-6-22)26-15(24-10)27-16(28)25-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,23-24,26H,2-9,22H2,1H3,(H2,25,27,28).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 412.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).