1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C16H28F5N5O3 — CID 140900588

IUPAC1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C16H28F5N5O3/c1-9-6-12(22-7-15(17,18)8-27)25-13(23-9)26-14(28)24-10-2-4-11(5-3-10)29-16(19,20)21/h9-13,22-23,25,27H,2-8H2,1H3,(H2,24,26,28)
InChIKeyKGZWZNNHXVBKCY-UHFFFAOYSA-N
MW433.42 g/mol
LogP0.93
Rot. Bonds7

About 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900588) has the molecular formula C16H28F5N5O3 and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID140900588
Molecular FormulaC16H28F5N5O3
Molecular Weight433.42 g/mol
Exact Mass433.21
IUPAC Name1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C16H28F5N5O3/c1-9-6-12(22-7-15(17,18)8-27)25-13(23-9)26-14(28)24-10-2-4-11(5-3-10)29-16(19,20)21/h9-13,22-23,25,27H,2-8H2,1H3,(H2,24,26,28)
InChIKeyKGZWZNNHXVBKCY-UHFFFAOYSA-N
XLogP0.93
TPSA106.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 140900588) is 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is KGZWZNNHXVBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F5N5O3/c1-9-6-12(22-7-15(17,18)8-27)25-13(23-9)26-14(28)24-10-2-4-11(5-3-10)29-16(19,20)21/h9-13,22-23,25,27H,2-8H2,1H3,(H2,24,26,28).
What are the key properties of 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 433.42 g/mol, XLogP of 0.93, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).