N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide

C32H45FN4O3 — CID 69454990

IUPACN-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCC(c2ccccc2F)C(NC(=O)N2CCOCC2)C2CCCCC2)CC1
InChIInChI=1S/C32H45FN4O3/c1-39-30-14-8-7-13-29(30)36-19-17-35(18-20-36)16-15-27(26-11-5-6-12-28(26)33)31(25-9-3-2-4-10-25)34-32(38)37-21-23-40-24-22-37/h5-8,11-14,25,27,31H,2-4,9-10,15-24H2,1H3,(H,34,38)
InChIKeyCUKBMBTWNQDPHG-UHFFFAOYSA-N
MW552.74 g/mol
LogP5.12
Rot. Bonds9

About N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide

N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide (PubChem CID 69454990) has the molecular formula C32H45FN4O3 and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide
PubChem CID69454990
Molecular FormulaC32H45FN4O3
Molecular Weight552.74 g/mol
Exact Mass552.35
IUPAC NameN-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCC(c2ccccc2F)C(NC(=O)N2CCOCC2)C2CCCCC2)CC1
InChIInChI=1S/C32H45FN4O3/c1-39-30-14-8-7-13-29(30)36-19-17-35(18-20-36)16-15-27(26-11-5-6-12-28(26)33)31(25-9-3-2-4-10-25)34-32(38)37-21-23-40-24-22-37/h5-8,11-14,25,27,31H,2-4,9-10,15-24H2,1H3,(H,34,38)
InChIKeyCUKBMBTWNQDPHG-UHFFFAOYSA-N
XLogP5.12
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide (CID 69454990) is N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide is COc1ccccc1N1CCN(CCC(c2ccccc2F)C(NC(=O)N2CCOCC2)C2CCCCC2)CC1.
What is the InChIKey of N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide?
The InChIKey is CUKBMBTWNQDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN4O3/c1-39-30-14-8-7-13-29(30)36-19-17-35(18-20-36)16-15-27(26-11-5-6-12-28(26)33)31(25-9-3-2-4-10-25)34-32(38)37-21-23-40-24-22-37/h5-8,11-14,25,27,31H,2-4,9-10,15-24H2,1H3,(H,34,38).
What are the key properties of N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide?
N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide is sourced from PubChem (CID 69454990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).