N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

C25H32FN5O3 — CID 55820059

IUPACN-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C25H32FN5O3/c1-17(22(32)27-21-10-6-8-19(26)16-21)30-11-13-31(14-12-30)24(34)28-20-9-5-7-18(15-20)23(33)29-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,33)
InChIKeySJIXCVUTENMVMJ-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.53
Rot. Bonds5

About N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 55820059) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID55820059
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC NameN-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C25H32FN5O3/c1-17(22(32)27-21-10-6-8-19(26)16-21)30-11-13-31(14-12-30)24(34)28-20-9-5-7-18(15-20)23(33)29-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,33)
InChIKeySJIXCVUTENMVMJ-UHFFFAOYSA-N
XLogP3.53
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857258
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
N-[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylbenzamide
CID 60517261
2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60555488
4-(1-cyanoethyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 63340900

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 55820059) is N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is CC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is SJIXCVUTENMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-17(22(32)27-21-10-6-8-19(26)16-21)30-11-13-31(14-12-30)24(34)28-20-9-5-7-18(15-20)23(33)29-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,33).
What are the key properties of N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylcarbamoyl)phenyl]-4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 55820059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).