4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide

C27H43FN4O3 — CID 176663394

IUPAC4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
SMILESCCC1(F)CN(C2CCC(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)CC2)C1
InChIInChI=1S/C27H43FN4O3/c1-3-27(28)19-32(20-27)22-10-8-21(9-11-22)26(34)29-13-12-23(33)18-30-14-16-31(17-15-30)24-6-4-5-7-25(24)35-2/h4-7,21-23,33H,3,8-20H2,1-2H3,(H,29,34)
InChIKeyVBRBVQLHRZVTPM-UHFFFAOYSA-N
MW490.66 g/mol
LogP2.68
Rot. Bonds10

About 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide

4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide (PubChem CID 176663394) has the molecular formula C27H43FN4O3 and a molecular weight of 490.66 g/mol. Its IUPAC name is 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
PubChem CID176663394
Molecular FormulaC27H43FN4O3
Molecular Weight490.66 g/mol
Exact Mass490.33
IUPAC Name4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
SMILESCCC1(F)CN(C2CCC(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)CC2)C1
InChIInChI=1S/C27H43FN4O3/c1-3-27(28)19-32(20-27)22-10-8-21(9-11-22)26(34)29-13-12-23(33)18-30-14-16-31(17-15-30)24-6-4-5-7-25(24)35-2/h4-7,21-23,33H,3,8-20H2,1-2H3,(H,29,34)
InChIKeyVBRBVQLHRZVTPM-UHFFFAOYSA-N
XLogP2.68
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-propylcyclohexane-1-carboxamide
CID 109144318
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
ethane;(3Z)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-imino-3-propylidenepiperidine-1-carboxamide
CID 176663363
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-3-(3-methyl-2-oxobutyl)benzamide
CID 176663308
3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
CID 176663303
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-methoxyquinoline-3-carboxamide
CID 122183782
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
CID 42626380
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-7-carboxamide
CID 122183783
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-9H-xanthene-9-carboxamide
CID 141363455
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide (CID 176663394) is 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide is CCC1(F)CN(C2CCC(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)CC2)C1.
What is the InChIKey of 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide?
The InChIKey is VBRBVQLHRZVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN4O3/c1-3-27(28)19-32(20-27)22-10-8-21(9-11-22)26(34)29-13-12-23(33)18-30-14-16-31(17-15-30)24-6-4-5-7-25(24)35-2/h4-7,21-23,33H,3,8-20H2,1-2H3,(H,29,34).
What are the key properties of 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide?
4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide has a molecular weight of 490.66 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176663394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).