N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane

C51H62F6N6O3 — CID 158702723

IUPACN-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane
SMILESC.CCN(CC1CCN(CC(F)(F)c2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCNCC1CCN(CC(F)(F)c2cccc(F)c2)CC1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H28F3N3O.C16H23F3N2.C9H7NO2.CH4/c1-2-31(24(32)23-14-19-6-3-4-9-22(19)29-23)16-18-10-12-30(13-11-18)17-25(27,28)20-7-5-8-21(26)15-20;1-2-20-11-13-6-8-21(9-7-13)12-16(18,19)14-4-3-5-15(17)10-14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h3-9,14-15,18,29H,2,10-13,16-17H2,1H3;3-5,10,13,20H,2,6-9,11-12H2,1H3;1-5,10H,(H,11,12);1H4
InChIKeyIHTBCZFTLKGYBR-UHFFFAOYSA-N
MW921.08 g/mol
LogP11.01
Rot. Bonds14

About N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane

N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane (PubChem CID 158702723) has the molecular formula C51H62F6N6O3 and a molecular weight of 921.08 g/mol. Its IUPAC name is N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane.

Molecular Properties

Compound NameN-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane
PubChem CID158702723
Molecular FormulaC51H62F6N6O3
Molecular Weight921.08 g/mol
Exact Mass920.48
IUPAC NameN-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane
SMILESC.CCN(CC1CCN(CC(F)(F)c2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCNCC1CCN(CC(F)(F)c2cccc(F)c2)CC1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H28F3N3O.C16H23F3N2.C9H7NO2.CH4/c1-2-31(24(32)23-14-19-6-3-4-9-22(19)29-23)16-18-10-12-30(13-11-18)17-25(27,28)20-7-5-8-21(26)15-20;1-2-20-11-13-6-8-21(9-7-13)12-16(18,19)14-4-3-5-15(17)10-14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h3-9,14-15,18,29H,2,10-13,16-17H2,1H3;3-5,10,13,20H,2,6-9,11-12H2,1H3;1-5,10H,(H,11,12);1H4
InChIKeyIHTBCZFTLKGYBR-UHFFFAOYSA-N
XLogP11.01
TPSA107.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.08
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane with MolForge

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Related Compounds

3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 16195518
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-1-methyl-1H-indole-2-carboxylic acid
CID 118100838
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100942
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118266767
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-fluoro-1H-indole-2-carboxylic acid
CID 118266774
3-[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3240001

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane?
The IUPAC name of N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane (CID 158702723) is N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane.
What is the SMILES notation for N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane?
The canonical SMILES for N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane is C.CCN(CC1CCN(CC(F)(F)c2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCNCC1CCN(CC(F)(F)c2cccc(F)c2)CC1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane?
The InChIKey is IHTBCZFTLKGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O.C16H23F3N2.C9H7NO2.CH4/c1-2-31(24(32)23-14-19-6-3-4-9-22(19)29-23)16-18-10-12-30(13-11-18)17-25(27,28)20-7-5-8-21(26)15-20;1-2-20-11-13-6-8-21(9-7-13)12-16(18,19)14-4-3-5-15(17)10-14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h3-9,14-15,18,29H,2,10-13,16-17H2,1H3;3-5,10,13,20H,2,6-9,11-12H2,1H3;1-5,10H,(H,11,12);1H4.
What are the key properties of N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane?
N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane has a molecular weight of 921.08 g/mol, XLogP of 11.01, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane is sourced from PubChem (CID 158702723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).