1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea

C23H30FN3O4 — CID 75366945

IUPAC1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C23H30FN3O4/c24-16-8-6-15(7-9-16)21-13-18(27-31-21)12-19-10-11-20(28)22(30-19)14-25-23(29)26-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,28H,1-5,10-12,14H2,(H2,25,26,29)/t19-,20-,22+/m0/s1
InChIKeyVVORZJWFMMDCHZ-JAXLGGSGSA-N
MW431.51 g/mol
LogP3.56
Rot. Bonds6

About 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea

1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea (PubChem CID 75366945) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
PubChem CID75366945
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)NC1CCCCC1
InChIInChI=1S/C23H30FN3O4/c24-16-8-6-15(7-9-16)21-13-18(27-31-21)12-19-10-11-20(28)22(30-19)14-25-23(29)26-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,28H,1-5,10-12,14H2,(H2,25,26,29)/t19-,20-,22+/m0/s1
InChIKeyVVORZJWFMMDCHZ-JAXLGGSGSA-N
XLogP3.56
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea (CID 75366945) is 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea is O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea?
The InChIKey is VVORZJWFMMDCHZ-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H30FN3O4/c24-16-8-6-15(7-9-16)21-13-18(27-31-21)12-19-10-11-20(28)22(30-19)14-25-23(29)26-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,28H,1-5,10-12,14H2,(H2,25,26,29)/t19-,20-,22+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea has a molecular weight of 431.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea is sourced from PubChem (CID 75366945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).