(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

C60H62F6N8O6 — CID 157273754

IUPAC(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1.O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O3.C22H27N3O.C8H4F3NO2/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21;26-22(21-14-18-8-4-5-9-19(18)15-23-21)24-20-10-12-25(13-11-20)16-17-6-2-1-3-7-17;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39);1-9,20-21,23H,10-16H2,(H,24,26);1-4H/t27-;21-;/m00./s1
InChIKeyAYVPLZOZJOBYPC-PTWXABDVSA-N
MW1105.19 g/mol
LogP10.36
Rot. Bonds12

About (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (PubChem CID 157273754) has the molecular formula C60H62F6N8O6 and a molecular weight of 1105.19 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
PubChem CID157273754
Molecular FormulaC60H62F6N8O6
Molecular Weight1105.19 g/mol
Exact Mass1104.47
IUPAC Name(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1.O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O3.C22H27N3O.C8H4F3NO2/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21;26-22(21-14-18-8-4-5-9-19(18)15-23-21)24-20-10-12-25(13-11-20)16-17-6-2-1-3-7-17;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39);1-9,20-21,23H,10-16H2,(H,24,26);1-4H/t27-;21-;/m00./s1
InChIKeyAYVPLZOZJOBYPC-PTWXABDVSA-N
XLogP10.36
TPSA156.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.19
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 168284553
(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 168293829
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-oxo-piperazin-1-yl]acetyl]amino]-N-methyl-N,3-diphenyl-propanamide
CID 168273084
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2-oxo-piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 168277210
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-N-methyl-N,3-diphenyl-propanamide
CID 168283902
(2S)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 168293726
(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2,3-dioxo-quinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-propanamide
CID 122647120
N-(4-Methoxyphenyl)-1-(2-{[(2,3,4,5,6-pentafluorophenyl)carbamoyl]amino}-3-phenylpropanoyl)piperidine-4-carboxamide
CID 46103296
1-[(2S)-2-[[4-(difluoromethoxy)phenyl]carbamoylamino]-3-phenylpropanoyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46705047
(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 16679100
(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 58715023
(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 58715030

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?
The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (CID 157273754) is (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.
What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?
The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1.O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.O=C=Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?
The InChIKey is AYVPLZOZJOBYPC-PTWXABDVSA-N. The full InChI is InChI=1S/C30H31F3N4O3.C22H27N3O.C8H4F3NO2/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21;26-22(21-14-18-8-4-5-9-19(18)15-23-21)24-20-10-12-25(13-11-20)16-17-6-2-1-3-7-17;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39);1-9,20-21,23H,10-16H2,(H,24,26);1-4H/t27-;21-;/m00./s1.
What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?
(3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene has a molecular weight of 1105.19 g/mol, XLogP of 10.36, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 157273754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).