[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate

C31H36F4N6O6 — CID 166562419

IUPAC[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(=O)O/N=C(\N)CNC(=O)OCc2ccccc2)n3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C31H36F4N6O6/c1-30(2,3)46-29(44)40-13-12-23(21(32)16-40)38-22-10-7-11-24-20(22)14-25(41(24)18-31(33,34)35)27(42)47-39-26(36)15-37-28(43)45-17-19-8-5-4-6-9-19/h4-11,14,21,23,38H,12-13,15-18H2,1-3H3,(H2,36,39)(H,37,43)/t21-,23+/m0/s1
InChIKeySILNESDWDSVSTN-JTHBVZDNSA-N
MW664.66 g/mol
LogP5.32
Rot. Bonds9

About [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate

[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (PubChem CID 166562419) has the molecular formula C31H36F4N6O6 and a molecular weight of 664.66 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
PubChem CID166562419
Molecular FormulaC31H36F4N6O6
Molecular Weight664.66 g/mol
Exact Mass664.26
IUPAC Name[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(=O)O/N=C(\N)CNC(=O)OCc2ccccc2)n3CC(F)(F)F)[C@@H](F)C1
InChIInChI=1S/C31H36F4N6O6/c1-30(2,3)46-29(44)40-13-12-23(21(32)16-40)38-22-10-7-11-24-20(22)14-25(41(24)18-31(33,34)35)27(42)47-39-26(36)15-37-28(43)45-17-19-8-5-4-6-9-19/h4-11,14,21,23,38H,12-13,15-18H2,1-3H3,(H2,36,39)(H,37,43)/t21-,23+/m0/s1
InChIKeySILNESDWDSVSTN-JTHBVZDNSA-N
XLogP5.32
TPSA149.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 166562346
tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 165372947
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate
CID 166562355
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
CID 176523825

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The IUPAC name of [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (CID 166562419) is [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate.
What is the SMILES notation for [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The canonical SMILES for [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc3c2cc(C(=O)O/N=C(\N)CNC(=O)OCc2ccccc2)n3CC(F)(F)F)[C@@H](F)C1.
What is the InChIKey of [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The InChIKey is SILNESDWDSVSTN-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H36F4N6O6/c1-30(2,3)46-29(44)40-13-12-23(21(32)16-40)38-22-10-7-11-24-20(22)14-25(41(24)18-31(33,34)35)27(42)47-39-26(36)15-37-28(43)45-17-19-8-5-4-6-9-19/h4-11,14,21,23,38H,12-13,15-18H2,1-3H3,(H2,36,39)(H,37,43)/t21-,23+/m0/s1.
What are the key properties of [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
[(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate has a molecular weight of 664.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(phenylmethoxycarbonylamino)ethylidene]amino] 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate is sourced from PubChem (CID 166562419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).