[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone

C22H34ClFN2O4 — CID 140845384

IUPAC[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(C2CCC(Cl)CC2F)CC1)N1CCN(C(=O)C2(O)CC2)C[C@@H]1CO
InChIInChI=1S/C22H34ClFN2O4/c23-16-5-6-18(19(24)11-16)14-1-3-15(4-2-14)20(28)26-10-9-25(12-17(26)13-27)21(29)22(30)7-8-22/h14-19,27,30H,1-13H2/t14?,15?,16?,17-,18?,19?/m1/s1
InChIKeyUMQARKJCEOHNKG-JZJKZLICSA-N
MW444.98 g/mol
LogP2.10
Rot. Bonds4

About [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone

[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 140845384) has the molecular formula C22H34ClFN2O4 and a molecular weight of 444.98 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone
PubChem CID140845384
Molecular FormulaC22H34ClFN2O4
Molecular Weight444.98 g/mol
Exact Mass444.22
IUPAC Name[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(C2CCC(Cl)CC2F)CC1)N1CCN(C(=O)C2(O)CC2)C[C@@H]1CO
InChIInChI=1S/C22H34ClFN2O4/c23-16-5-6-18(19(24)11-16)14-1-3-15(4-2-14)20(28)26-10-9-25(12-17(26)13-27)21(29)22(30)7-8-22/h14-19,27,30H,1-13H2/t14?,15?,16?,17-,18?,19?/m1/s1
InChIKeyUMQARKJCEOHNKG-JZJKZLICSA-N
XLogP2.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618
[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153313172
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420647
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)cyclohexyl]methanone
CID 153420588
(1-hydroxycyclopropyl)-[4-[1-[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl]cyclohexyl]ethenyl]piperazin-1-yl]methanone
CID 153420604
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]methanone
CID 162454840
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
1-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 131933868

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone (CID 140845384) is [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone is O=C(C1CCC(C2CCC(Cl)CC2F)CC1)N1CCN(C(=O)C2(O)CC2)C[C@@H]1CO.
What is the InChIKey of [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone?
The InChIKey is UMQARKJCEOHNKG-JZJKZLICSA-N. The full InChI is InChI=1S/C22H34ClFN2O4/c23-16-5-6-18(19(24)11-16)14-1-3-15(4-2-14)20(28)26-10-9-25(12-17(26)13-27)21(29)22(30)7-8-22/h14-19,27,30H,1-13H2/t14?,15?,16?,17-,18?,19?/m1/s1.
What are the key properties of [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone?
[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 444.98 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 140845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).