2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

C23H27F2N3O3 — CID 66826242

IUPAC2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C23H27F2N3O3/c24-22(25)31-20-10-9-17(14-21(20)30-19-7-4-8-19)27-11-12-28(23(26)29)18(15-27)13-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18-19,22H,4,7-8,11-13,15H2,(H2,26,29)
InChIKeyKXDPRAANQQJNFS-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.03
Rot. Bonds7

About 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide

2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 66826242) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID66826242
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C23H27F2N3O3/c24-22(25)31-20-10-9-17(14-21(20)30-19-7-4-8-19)27-11-12-28(23(26)29)18(15-27)13-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18-19,22H,4,7-8,11-13,15H2,(H2,26,29)
InChIKeyKXDPRAANQQJNFS-UHFFFAOYSA-N
XLogP4.03
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
CID 66826817
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide
CID 67292661
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58188998
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 66826242) is 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is NC(=O)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is KXDPRAANQQJNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c24-22(25)31-20-10-9-17(14-21(20)30-19-7-4-8-19)27-11-12-28(23(26)29)18(15-27)13-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18-19,22H,4,7-8,11-13,15H2,(H2,26,29).
What are the key properties of 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 66826242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).