N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide

C26H28ClF3N6O3 — CID 175681821

IUPACN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(C(=O)CO)CC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O3/c1-33(25(39)17-8-11-34(12-9-17)23(38)15-37)24(26(28,29)30)16-4-6-18(7-5-16)35-10-2-3-19-20(35)14-31-22-13-21(27)32-36(19)22/h4-7,13-14,17,24,37H,2-3,8-12,15H2,1H3/t24-/m0/s1
InChIKeyZOWUDIJXWRZOQF-DEOSSOPVSA-N
MW565.00 g/mol
LogP3.76
Rot. Bonds5

About N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide

N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide (PubChem CID 175681821) has the molecular formula C26H28ClF3N6O3 and a molecular weight of 565.00 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
PubChem CID175681821
Molecular FormulaC26H28ClF3N6O3
Molecular Weight565.00 g/mol
Exact Mass564.19
IUPAC NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(C(=O)CO)CC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O3/c1-33(25(39)17-8-11-34(12-9-17)23(38)15-37)24(26(28,29)30)16-4-6-18(7-5-16)35-10-2-3-19-20(35)14-31-22-13-21(27)32-36(19)22/h4-7,13-14,17,24,37H,2-3,8-12,15H2,1H3/t24-/m0/s1
InChIKeyZOWUDIJXWRZOQF-DEOSSOPVSA-N
XLogP3.76
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

(3S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-methoxyacetyl)-N-methylpyrrolidine-3-carboxamide
CID 175681809
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
CID 175681984
(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
CID 175681877
3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 175748086
tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176625250
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625023
N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 175681827
N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
CID 176625238
N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 169218544
(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
CID 176625455
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 163259824
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[(3R,5R)-11-fluoro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]ethyl]thiane-4-carboxamide
CID 176945561

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide (CID 175681821) is N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCN(C(=O)CO)CC1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is ZOWUDIJXWRZOQF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3/c1-33(25(39)17-8-11-34(12-9-17)23(38)15-37)24(26(28,29)30)16-4-6-18(7-5-16)35-10-2-3-19-20(35)14-31-22-13-21(27)32-36(19)22/h4-7,13-14,17,24,37H,2-3,8-12,15H2,1H3/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 565.00 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 175681821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).