N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide

C29H40FN5O3 — CID 66878216

IUPACN-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)NCC(C)(C)C)c(F)c3)CC2)c1
InChIInChI=1S/C29H40FN5O3/c1-6-20(2)32-26(36)22-9-7-8-21(16-22)18-34-12-14-35(15-13-34)27(37)23-10-11-25(24(30)17-23)33-28(38)31-19-29(3,4)5/h7-11,16-17,20H,6,12-15,18-19H2,1-5H3,(H,32,36)(H2,31,33,38)
InChIKeyYODXBLMEXRMAPU-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.48
Rot. Bonds8

About N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide

N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide (PubChem CID 66878216) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
PubChem CID66878216
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC NameN-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)NCC(C)(C)C)c(F)c3)CC2)c1
InChIInChI=1S/C29H40FN5O3/c1-6-20(2)32-26(36)22-9-7-8-21(16-22)18-34-12-14-35(15-13-34)27(37)23-10-11-25(24(30)17-23)33-28(38)31-19-29(3,4)5/h7-11,16-17,20H,6,12-15,18-19H2,1-5H3,(H,32,36)(H2,31,33,38)
InChIKeyYODXBLMEXRMAPU-UHFFFAOYSA-N
XLogP4.48
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191507
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191626
3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide
CID 89142612
1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 159773791
2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 70909383
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
CID 72535256
N-butan-2-yl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109051475
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 43925854

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide (CID 66878216) is N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)NCC(C)(C)C)c(F)c3)CC2)c1.
What is the InChIKey of N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is YODXBLMEXRMAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-6-20(2)32-26(36)22-9-7-8-21(16-22)18-34-12-14-35(15-13-34)27(37)23-10-11-25(24(30)17-23)33-28(38)31-19-29(3,4)5/h7-11,16-17,20H,6,12-15,18-19H2,1-5H3,(H,32,36)(H2,31,33,38).
What are the key properties of N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide?
N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 525.67 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 66878216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).