(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide

C36H39Cl3F3N3O4 — CID 12001952

IUPAC(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C36H39Cl3F3N3O4/c1-22-16-31(38)34(32(39)17-22)49-15-14-48-27-7-3-24(4-8-27)28-11-12-43-20-29(28)35(47)45(26-5-6-26)21-25-18-23(2-9-30(25)37)10-13-44-33(46)19-36(40,41)42/h2-4,7-9,16-18,26,28-29,43H,5-6,10-15,19-21H2,1H3,(H,44,46)/t28-,29+/m1/s1
InChIKeyVETZEDDIBGTLQT-WDYNHAJCSA-N
MW741.08 g/mol
LogP7.91
Rot. Bonds14

About (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12001952) has the molecular formula C36H39Cl3F3N3O4 and a molecular weight of 741.08 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12001952
Molecular FormulaC36H39Cl3F3N3O4
Molecular Weight741.08 g/mol
Exact Mass739.20
IUPAC Name(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C36H39Cl3F3N3O4/c1-22-16-31(38)34(32(39)17-22)49-15-14-48-27-7-3-24(4-8-27)28-11-12-43-20-29(28)35(47)45(26-5-6-26)21-25-18-23(2-9-30(25)37)10-13-44-33(46)19-36(40,41)42/h2-4,7-9,16-18,26,28-29,43H,5-6,10-15,19-21H2,1H3,(H,44,46)/t28-,29+/m1/s1
InChIKeyVETZEDDIBGTLQT-WDYNHAJCSA-N
XLogP7.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12001952) is (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is VETZEDDIBGTLQT-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H39Cl3F3N3O4/c1-22-16-31(38)34(32(39)17-22)49-15-14-48-27-7-3-24(4-8-27)28-11-12-43-20-29(28)35(47)45(26-5-6-26)21-25-18-23(2-9-30(25)37)10-13-44-33(46)19-36(40,41)42/h2-4,7-9,16-18,26,28-29,43H,5-6,10-15,19-21H2,1H3,(H,44,46)/t28-,29+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 741.08 g/mol, XLogP of 7.91, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-[2-(3,3,3-trifluoropropanoylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).