1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea

C17H31F2N3O2 — CID 97222998

IUPAC1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
SMILESC[C@@](CO)(NC(=O)NC1CCN(CC(F)F)CC1)C1CCCCC1
InChIInChI=1S/C17H31F2N3O2/c1-17(12-23,13-5-3-2-4-6-13)21-16(24)20-14-7-9-22(10-8-14)11-15(18)19/h13-15,23H,2-12H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyORRQLURNWJMJCP-KRWDZBQOSA-N
MW347.45 g/mol
LogP2.35
Rot. Bonds6

About 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea

1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea (PubChem CID 97222998) has the molecular formula C17H31F2N3O2 and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
PubChem CID97222998
Molecular FormulaC17H31F2N3O2
Molecular Weight347.45 g/mol
Exact Mass347.24
IUPAC Name1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
SMILESC[C@@](CO)(NC(=O)NC1CCN(CC(F)F)CC1)C1CCCCC1
InChIInChI=1S/C17H31F2N3O2/c1-17(12-23,13-5-3-2-4-6-13)21-16(24)20-14-7-9-22(10-8-14)11-15(18)19/h13-15,23H,2-12H2,1H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyORRQLURNWJMJCP-KRWDZBQOSA-N
XLogP2.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea (CID 97222998) is 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea is C[C@@](CO)(NC(=O)NC1CCN(CC(F)F)CC1)C1CCCCC1.
What is the InChIKey of 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
The InChIKey is ORRQLURNWJMJCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H31F2N3O2/c1-17(12-23,13-5-3-2-4-6-13)21-16(24)20-14-7-9-22(10-8-14)11-15(18)19/h13-15,23H,2-12H2,1H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea?
1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea has a molecular weight of 347.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea is sourced from PubChem (CID 97222998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).