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

C17H30F4N6O — CID 140900593

IUPAC1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NC2CCNC2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H30F4N6O/c1-9-6-14(24-11-4-5-22-8-11)26-15(23-9)27-16(28)25-10-2-3-13(18)12(7-10)17(19,20)21/h9-15,22-24,26H,2-8H2,1H3,(H2,25,27,28)
InChIKeyLBZYTLZKCQDEDM-UHFFFAOYSA-N
MW410.46 g/mol
LogP0.89
Rot. Bonds4

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900593) has the molecular formula C17H30F4N6O and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900593
Molecular FormulaC17H30F4N6O
Molecular Weight410.46 g/mol
Exact Mass410.24
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NC2CCNC2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H30F4N6O/c1-9-6-14(24-11-4-5-22-8-11)26-15(23-9)27-16(28)25-10-2-3-13(18)12(7-10)17(19,20)21/h9-15,22-24,26H,2-8H2,1H3,(H2,25,27,28)
InChIKeyLBZYTLZKCQDEDM-UHFFFAOYSA-N
XLogP0.89
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea (CID 140900593) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea is CC1CC(NC2CCNC2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is LBZYTLZKCQDEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F4N6O/c1-9-6-14(24-11-4-5-22-8-11)26-15(23-9)27-16(28)25-10-2-3-13(18)12(7-10)17(19,20)21/h9-15,22-24,26H,2-8H2,1H3,(H2,25,27,28).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea?
1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 410.46 g/mol, XLogP of 0.89, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).