tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate

C27H32F2N4O3 — CID 167190429

IUPACtert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C4=CCNCC4)c(F)c3)cc2F)CC1
InChIInChI=1S/C27H32F2N4O3/c1-27(2,3)36-26(35)33-14-12-32(13-15-33)24-7-5-20(17-23(24)29)31-25(34)19-4-6-21(22(28)16-19)18-8-10-30-11-9-18/h4-8,16-17,30H,9-15H2,1-3H3,(H,31,34)
InChIKeyXYEIUKNNCRWFKD-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 167190429) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID167190429
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Nametert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C4=CCNCC4)c(F)c3)cc2F)CC1
InChIInChI=1S/C27H32F2N4O3/c1-27(2,3)36-26(35)33-14-12-32(13-15-33)24-7-5-20(17-23(24)29)31-25(34)19-4-6-21(22(28)16-19)18-8-10-30-11-9-18/h4-8,16-17,30H,9-15H2,1-3H3,(H,31,34)
InChIKeyXYEIUKNNCRWFKD-UHFFFAOYSA-N
XLogP4.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167190375
tert-butyl N-[[4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 165118105
tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorobenzoyl]amino]-2-fluorophenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118083
CID 165119035
CID 165119035
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[4-(1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethoxy)phenyl]benzamide
CID 165118845
tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 165118355
N-[4-(aminomethyl)phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118667
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]benzamide
CID 165119006
ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118473
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate (CID 167190429) is tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C4=CCNCC4)c(F)c3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is XYEIUKNNCRWFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-27(2,3)36-26(35)33-14-12-32(13-15-33)24-7-5-20(17-23(24)29)31-25(34)19-4-6-21(22(28)16-19)18-8-10-30-11-9-18/h4-8,16-17,30H,9-15H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).