N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide

C28H37F2N5O3 — CID 25191626

IUPACN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)c(F)c1F
InChIInChI=1S/C28H37F2N5O3/c1-5-6-12-31-27(38)32-22-11-10-21(23(29)24(22)30)26(37)35-15-13-34(14-16-35)18-19-8-7-9-20(17-19)25(36)33-28(2,3)4/h7-11,17H,5-6,12-16,18H2,1-4H3,(H,33,36)(H2,31,32,38)
InChIKeyZHCQWBOETGQDSF-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.37
Rot. Bonds8

About N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide

N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide (PubChem CID 25191626) has the molecular formula C28H37F2N5O3 and a molecular weight of 529.63 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide
PubChem CID25191626
Molecular FormulaC28H37F2N5O3
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC NameN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)c(F)c1F
InChIInChI=1S/C28H37F2N5O3/c1-5-6-12-31-27(38)32-22-11-10-21(23(29)24(22)30)26(37)35-15-13-34(14-16-35)18-19-8-7-9-20(17-19)25(36)33-28(2,3)4/h7-11,17H,5-6,12-16,18H2,1-4H3,(H,33,36)(H2,31,32,38)
InChIKeyZHCQWBOETGQDSF-UHFFFAOYSA-N
XLogP4.37
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191507
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CID 143766184
N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 66878216
N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 66878516
3-(morpholin-4-ylmethyl)-N-pentylbenzamide
CID 92685635
cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 66897294
5-(4-benzylpiperazine-1-carbonyl)-N-butylpyridine-3-carboxamide
CID 109101958
N-(1-amino-2-methylpropan-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119523575
3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
CID 66879095
3-butyl-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 30335564
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 38097553

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide (CID 25191626) is N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide is CCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)c(F)c1F.
What is the InChIKey of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is ZHCQWBOETGQDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O3/c1-5-6-12-31-27(38)32-22-11-10-21(23(29)24(22)30)26(37)35-15-13-34(14-16-35)18-19-8-7-9-20(17-19)25(36)33-28(2,3)4/h7-11,17H,5-6,12-16,18H2,1-4H3,(H,33,36)(H2,31,32,38).
What are the key properties of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide?
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 529.63 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 25191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).