N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide

C18H24F2N2O3 — CID 75536617

IUPACN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H24F2N2O3/c19-18(20)8-6-13(7-9-18)22-14-11-25-15(16(14)23)10-21-17(24)12-4-2-1-3-5-12/h1-5,13-16,22-23H,6-11H2,(H,21,24)/t14-,15-,16+/m1/s1
InChIKeyMZACNPRHXLSBKE-OAGGEKHMSA-N
MW354.40 g/mol
LogP1.71
Rot. Bonds5

About N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide

N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide (PubChem CID 75536617) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
PubChem CID75536617
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H24F2N2O3/c19-18(20)8-6-13(7-9-18)22-14-11-25-15(16(14)23)10-21-17(24)12-4-2-1-3-5-12/h1-5,13-16,22-23H,6-11H2,(H,21,24)/t14-,15-,16+/m1/s1
InChIKeyMZACNPRHXLSBKE-OAGGEKHMSA-N
XLogP1.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide (CID 75536617) is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
The InChIKey is MZACNPRHXLSBKE-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c19-18(20)8-6-13(7-9-18)22-14-11-25-15(16(14)23)10-21-17(24)12-4-2-1-3-5-12/h1-5,13-16,22-23H,6-11H2,(H,21,24)/t14-,15-,16+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide?
N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide has a molecular weight of 354.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).