1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

C15H27F2N3O3 — CID 75536726

IUPAC1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C15H27F2N3O3/c1-9(2)19-14(22)18-7-12-13(21)11(8-23-12)20-10-3-5-15(16,17)6-4-10/h9-13,20-21H,3-8H2,1-2H3,(H2,18,19,22)/t11-,12-,13+/m1/s1
InChIKeyHBLLBWKHWWBADU-UPJWGTAASA-N
MW335.40 g/mol
LogP0.99
Rot. Bonds5

About 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536726) has the molecular formula C15H27F2N3O3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536726
Molecular FormulaC15H27F2N3O3
Molecular Weight335.40 g/mol
Exact Mass335.20
IUPAC Name1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C15H27F2N3O3/c1-9(2)19-14(22)18-7-12-13(21)11(8-23-12)20-10-3-5-15(16,17)6-4-10/h9-13,20-21H,3-8H2,1-2H3,(H2,18,19,22)/t11-,12-,13+/m1/s1
InChIKeyHBLLBWKHWWBADU-UPJWGTAASA-N
XLogP0.99
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536726) is 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is HBLLBWKHWWBADU-UPJWGTAASA-N. The full InChI is InChI=1S/C15H27F2N3O3/c1-9(2)19-14(22)18-7-12-13(21)11(8-23-12)20-10-3-5-15(16,17)6-4-10/h9-13,20-21H,3-8H2,1-2H3,(H2,18,19,22)/t11-,12-,13+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 335.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).