tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C23H33FN8O5 — CID 118622134

IUPACtert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(N)=O)nn3)c(=O)c2)CC1
InChIInChI=1S/C23H33FN8O5/c1-23(2,3)37-22(36)31-10-8-29(9-11-31)15-19(33)26-17-5-7-30(20(34)12-17)6-4-16(24)13-32-14-18(21(25)35)27-28-32/h5,7,12,14,16H,4,6,8-11,13,15H2,1-3H3,(H2,25,35)(H,26,33)
InChIKeyMKJNGFPMBKIKQX-UHFFFAOYSA-N
MW520.57 g/mol
LogP0.46
Rot. Bonds9

About tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 118622134) has the molecular formula C23H33FN8O5 and a molecular weight of 520.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID118622134
Molecular FormulaC23H33FN8O5
Molecular Weight520.57 g/mol
Exact Mass520.26
IUPAC Nametert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(N)=O)nn3)c(=O)c2)CC1
InChIInChI=1S/C23H33FN8O5/c1-23(2,3)37-22(36)31-10-8-29(9-11-31)15-19(33)26-17-5-7-30(20(34)12-17)6-4-16(24)13-32-14-18(21(25)35)27-28-32/h5,7,12,14,16H,4,6,8-11,13,15H2,1-3H3,(H2,25,35)(H,26,33)
InChIKeyMKJNGFPMBKIKQX-UHFFFAOYSA-N
XLogP0.46
TPSA157.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 161413102
tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622342
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate
CID 118638885
1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622540
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622393
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 118622335
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 118622134) is tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(N)=O)nn3)c(=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is MKJNGFPMBKIKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN8O5/c1-23(2,3)37-22(36)31-10-8-29(9-11-31)15-19(33)26-17-5-7-30(20(34)12-17)6-4-16(24)13-32-14-18(21(25)35)27-28-32/h5,7,12,14,16H,4,6,8-11,13,15H2,1-3H3,(H2,25,35)(H,26,33).
What are the key properties of tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 118622134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).