1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea

C19H35F2N5O2 — CID 146941979

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC3CCCCC3C2)N1
InChIInChI=1S/C19H35F2N5O2/c1-12-8-16(22-10-19(20,21)11-27)25-17(23-12)26-18(28)24-15-7-6-13-4-2-3-5-14(13)9-15/h12-17,22-23,25,27H,2-11H2,1H3,(H2,24,26,28)
InChIKeyUHDNUMGSMZRNTL-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.44
Rot. Bonds6

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 146941979) has the molecular formula C19H35F2N5O2 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID146941979
Molecular FormulaC19H35F2N5O2
Molecular Weight403.52 g/mol
Exact Mass403.28
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC3CCCCC3C2)N1
InChIInChI=1S/C19H35F2N5O2/c1-12-8-16(22-10-19(20,21)11-27)25-17(23-12)26-18(28)24-15-7-6-13-4-2-3-5-14(13)9-15/h12-17,22-23,25,27H,2-11H2,1H3,(H2,24,26,28)
InChIKeyUHDNUMGSMZRNTL-UHFFFAOYSA-N
XLogP1.44
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea (CID 146941979) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCC(F)(F)CO)NC(NC(=O)NC2CCC3CCCCC3C2)N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is UHDNUMGSMZRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F2N5O2/c1-12-8-16(22-10-19(20,21)11-27)25-17(23-12)26-18(28)24-15-7-6-13-4-2-3-5-14(13)9-15/h12-17,22-23,25,27H,2-11H2,1H3,(H2,24,26,28).
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 403.52 g/mol, XLogP of 1.44, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 146941979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).