1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

C22H30FN5O4 — CID 54643963

IUPAC1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C22H30FN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19+/m1/s1
InChIKeyMJAFNQKPRSYMCV-QRVBRYPASA-N
MW447.51 g/mol
LogP2.30
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea

1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 54643963) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
PubChem CID54643963
Molecular FormulaC22H30FN5O4
Molecular Weight447.51 g/mol
Exact Mass447.23
IUPAC Name1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C22H30FN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19+/m1/s1
InChIKeyMJAFNQKPRSYMCV-QRVBRYPASA-N
XLogP2.30
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea (CID 54643963) is 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is MJAFNQKPRSYMCV-QRVBRYPASA-N. The full InChI is InChI=1S/C22H30FN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea?
1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 447.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 54643963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).