1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea

C21H29ClFN3O3 — CID 170579773

IUPAC1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea
SMILESCC(=O)N1CCC(NC(=O)NC(c2cc(F)ccc2Cl)C2CCCC(O)C2)CC1
InChIInChI=1S/C21H29ClFN3O3/c1-13(27)26-9-7-16(8-10-26)24-21(29)25-20(14-3-2-4-17(28)11-14)18-12-15(23)5-6-19(18)22/h5-6,12,14,16-17,20,28H,2-4,7-11H2,1H3,(H2,24,25,29)
InChIKeyBJIAWPZZCFNEPS-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.38
Rot. Bonds4

About 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea

1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea (PubChem CID 170579773) has the molecular formula C21H29ClFN3O3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea
PubChem CID170579773
Molecular FormulaC21H29ClFN3O3
Molecular Weight425.93 g/mol
Exact Mass425.19
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea
SMILESCC(=O)N1CCC(NC(=O)NC(c2cc(F)ccc2Cl)C2CCCC(O)C2)CC1
InChIInChI=1S/C21H29ClFN3O3/c1-13(27)26-9-7-16(8-10-26)24-21(29)25-20(14-3-2-4-17(28)11-14)18-12-15(23)5-6-19(18)22/h5-6,12,14,16-17,20,28H,2-4,7-11H2,1H3,(H2,24,25,29)
InChIKeyBJIAWPZZCFNEPS-UHFFFAOYSA-N
XLogP3.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea (CID 170579773) is 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea is CC(=O)N1CCC(NC(=O)NC(c2cc(F)ccc2Cl)C2CCCC(O)C2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea?
The InChIKey is BJIAWPZZCFNEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O3/c1-13(27)26-9-7-16(8-10-26)24-21(29)25-20(14-3-2-4-17(28)11-14)18-12-15(23)5-6-19(18)22/h5-6,12,14,16-17,20,28H,2-4,7-11H2,1H3,(H2,24,25,29).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea?
1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea has a molecular weight of 425.93 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 170579773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).