tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate

C31H35F5N2O6 — CID 171842411

IUPACtert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CN(CCC(F)(F)F)CC[C@@H]2Oc2c(OC(F)F)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35F5N2O6/c1-18-16-24(43-28(32)33)26(21-10-14-38(25(18)21)29(40)44-30(2,3)4)42-23-11-13-37(15-12-31(34,35)36)17-22(23)19-6-8-20(9-7-19)27(39)41-5/h6-10,14,16,22-23,28H,11-13,15,17H2,1-5H3/t22-,23+/m1/s1
InChIKeyHWHUFTQVBXGLSE-PKTZIBPZSA-N
MW626.62 g/mol
LogP7.31
Rot. Bonds8

About tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate

tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate (PubChem CID 171842411) has the molecular formula C31H35F5N2O6 and a molecular weight of 626.62 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
PubChem CID171842411
Molecular FormulaC31H35F5N2O6
Molecular Weight626.62 g/mol
Exact Mass626.24
IUPAC Nametert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CN(CCC(F)(F)F)CC[C@@H]2Oc2c(OC(F)F)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35F5N2O6/c1-18-16-24(43-28(32)33)26(21-10-14-38(25(18)21)29(40)44-30(2,3)4)42-23-11-13-37(15-12-31(34,35)36)17-22(23)19-6-8-20(9-7-19)27(39)41-5/h6-10,14,16,22-23,28H,11-13,15,17H2,1-5H3/t22-,23+/m1/s1
InChIKeyHWHUFTQVBXGLSE-PKTZIBPZSA-N
XLogP7.31
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958132
tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958086
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
CID 171842470
tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
CID 169209602
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 5-hydroxy-4-[[2-[4-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 175624711
4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
CID 170169894
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840412
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
CID 169209688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate (CID 171842411) is tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@H]2CN(CCC(F)(F)F)CC[C@@H]2Oc2c(OC(F)F)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The InChIKey is HWHUFTQVBXGLSE-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H35F5N2O6/c1-18-16-24(43-28(32)33)26(21-10-14-38(25(18)21)29(40)44-30(2,3)4)42-23-11-13-37(15-12-31(34,35)36)17-22(23)19-6-8-20(9-7-19)27(39)41-5/h6-10,14,16,22-23,28H,11-13,15,17H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate has a molecular weight of 626.62 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).