(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

C36H37Cl3F3N3O5 — CID 56848843

IUPAC(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)[C@@H](CO)NCC3)cc2)c(Cl)c1
InChIInChI=1S/C36H37Cl3F3N3O5/c1-21-14-29(38)34(30(39)15-21)50-13-12-49-26-7-3-23(4-8-26)27-10-11-43-31(20-46)33(27)35(48)45(25-5-6-25)19-24-16-22(2-9-28(24)37)18-44-32(47)17-36(40,41)42/h2-4,7-9,14-16,25,31,43,46H,5-6,10-13,17-20H2,1H3,(H,44,47)/t31-/m1/s1
InChIKeyXTOHSNICMAFGQZ-WJOKGBTCSA-N
MW755.06 g/mol
LogP7.28
Rot. Bonds14

About (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 56848843) has the molecular formula C36H37Cl3F3N3O5 and a molecular weight of 755.06 g/mol. Its IUPAC name is (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID56848843
Molecular FormulaC36H37Cl3F3N3O5
Molecular Weight755.06 g/mol
Exact Mass753.18
IUPAC Name(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)[C@@H](CO)NCC3)cc2)c(Cl)c1
InChIInChI=1S/C36H37Cl3F3N3O5/c1-21-14-29(38)34(30(39)15-21)50-13-12-49-26-7-3-23(4-8-26)27-10-11-43-31(20-46)33(27)35(48)45(25-5-6-25)19-24-16-22(2-9-28(24)37)18-44-32(47)17-36(40,41)42/h2-4,7-9,14-16,25,31,43,46H,5-6,10-13,17-20H2,1H3,(H,44,47)/t31-/m1/s1
InChIKeyXTOHSNICMAFGQZ-WJOKGBTCSA-N
XLogP7.28
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide with MolForge

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Related Compounds

N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66590054
N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66589838
N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10438725
(3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
CID 52944247
2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
CID 15980927
N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 87915748
N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 67479306
(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 56849326
(1R,5S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-methoxypropyl)phenyl]methyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 67148324
N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 67148430
(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 24864107
tert-butyl 3-[[2-chloro-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 90836709

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 56848843) is (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)[C@@H](CO)NCC3)cc2)c(Cl)c1.
What is the InChIKey of (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is XTOHSNICMAFGQZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H37Cl3F3N3O5/c1-21-14-29(38)34(30(39)15-21)50-13-12-49-26-7-3-23(4-8-26)27-10-11-43-31(20-46)33(27)35(48)45(25-5-6-25)19-24-16-22(2-9-28(24)37)18-44-32(47)17-36(40,41)42/h2-4,7-9,14-16,25,31,43,46H,5-6,10-13,17-20H2,1H3,(H,44,47)/t31-/m1/s1.
What are the key properties of (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 755.06 g/mol, XLogP of 7.28, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 56848843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).