1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine

C56H61ClF12N14O11 — CID 158051002

IUPAC1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine
SMILESC1CCNCC1.CCOC(=O)C(=O)Cl.Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F.O=C(Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F)C(=O)N1CCCCC1
InChIInChI=1S/C27H27F6N7O5.C20H18F6N6O3.C5H11N.C4H5ClO3/c28-17(6-10-39-11-7-20(22(30)25(39)43)35-24(42)26(44)38-8-2-1-3-9-38)14-40-15-21(36-37-40)23(41)34-13-16-12-18(4-5-19(16)29)45-27(31,32)33;21-12(3-5-31-6-4-15(27)17(23)19(31)34)9-32-10-16(29-30-32)18(33)28-8-11-7-13(1-2-14(11)22)35-20(24,25)26;1-2-4-6-5-3-1;1-2-8-4(7)3(5)6/h4-5,7,11-12,15,17H,1-3,6,8-10,13-14H2,(H,34,41)(H,35,42);1-2,4,6-7,10,12H,3,5,8-9,27H2,(H,28,33);6H,1-5H2;2H2,1H3
InChIKeyFJMFRJLXUOORFM-UHFFFAOYSA-N
MW1369.62 g/mol
LogP6.56
Rot. Bonds21

About 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine

1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine (PubChem CID 158051002) has the molecular formula C56H61ClF12N14O11 and a molecular weight of 1369.62 g/mol. Its IUPAC name is 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine.

Molecular Properties

Compound Name1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine
PubChem CID158051002
Molecular FormulaC56H61ClF12N14O11
Molecular Weight1369.62 g/mol
Exact Mass1368.41
IUPAC Name1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine
SMILESC1CCNCC1.CCOC(=O)C(=O)Cl.Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F.O=C(Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F)C(=O)N1CCCCC1
InChIInChI=1S/C27H27F6N7O5.C20H18F6N6O3.C5H11N.C4H5ClO3/c28-17(6-10-39-11-7-20(22(30)25(39)43)35-24(42)26(44)38-8-2-1-3-9-38)14-40-15-21(36-37-40)23(41)34-13-16-12-18(4-5-19(16)29)45-27(31,32)33;21-12(3-5-31-6-4-15(27)17(23)19(31)34)9-32-10-16(29-30-32)18(33)28-8-11-7-13(1-2-14(11)22)35-20(24,25)26;1-2-4-6-5-3-1;1-2-8-4(7)3(5)6/h4-5,7,11-12,15,17H,1-3,6,8-10,13-14H2,(H,34,41)(H,35,42);1-2,4,6-7,10,12H,3,5,8-9,27H2,(H,28,33);6H,1-5H2;2H2,1H3
InChIKeyFJMFRJLXUOORFM-UHFFFAOYSA-N
XLogP6.56
TPSA312.91 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.62
LogP ≤ 56.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine?
The IUPAC name of 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine (CID 158051002) is 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine.
What is the SMILES notation for 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine?
The canonical SMILES for 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine is C1CCNCC1.CCOC(=O)C(=O)Cl.Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F.O=C(Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)c(=O)c1F)C(=O)N1CCCCC1.
What is the InChIKey of 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine?
The InChIKey is FJMFRJLXUOORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N7O5.C20H18F6N6O3.C5H11N.C4H5ClO3/c28-17(6-10-39-11-7-20(22(30)25(39)43)35-24(42)26(44)38-8-2-1-3-9-38)14-40-15-21(36-37-40)23(41)34-13-16-12-18(4-5-19(16)29)45-27(31,32)33;21-12(3-5-31-6-4-15(27)17(23)19(31)34)9-32-10-16(29-30-32)18(33)28-8-11-7-13(1-2-14(11)22)35-20(24,25)26;1-2-4-6-5-3-1;1-2-8-4(7)3(5)6/h4-5,7,11-12,15,17H,1-3,6,8-10,13-14H2,(H,34,41)(H,35,42);1-2,4,6-7,10,12H,3,5,8-9,27H2,(H,28,33);6H,1-5H2;2H2,1H3.
What are the key properties of 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine?
1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine has a molecular weight of 1369.62 g/mol, XLogP of 6.56, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine is sourced from PubChem (CID 158051002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).