tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate

C41H47Cl3F3N5O5 — CID 87286929

IUPACtert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C41H47Cl3F3N5O5/c1-24-15-33(43)37(34(44)16-24)56-29-11-13-50(22-29)35-10-6-26(20-48-35)30-12-14-51(39(55)57-40(2,3)4)23-31(30)38(54)52(28-7-8-28)21-27-17-25(5-9-32(27)42)19-49-36(53)18-41(45,46)47/h5-6,9-10,15-17,20,28-31H,7-8,11-14,18-19,21-23H2,1-4H3,(H,49,53)/t29-,30+,31-/m1/s1
InChIKeyRGXKBUUHLNIRRY-MJSOWUPRSA-N
MW853.21 g/mol
LogP9.11
Rot. Bonds11

About tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 87286929) has the molecular formula C41H47Cl3F3N5O5 and a molecular weight of 853.21 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID87286929
Molecular FormulaC41H47Cl3F3N5O5
Molecular Weight853.21 g/mol
Exact Mass851.26
IUPAC Nametert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C41H47Cl3F3N5O5/c1-24-15-33(43)37(34(44)16-24)56-29-11-13-50(22-29)35-10-6-26(20-48-35)30-12-14-51(39(55)57-40(2,3)4)23-31(30)38(54)52(28-7-8-28)21-27-17-25(5-9-32(27)42)19-49-36(53)18-41(45,46)47/h5-6,9-10,15-17,20,28-31H,7-8,11-14,18-19,21-23H2,1-4H3,(H,49,53)/t29-,30+,31-/m1/s1
InChIKeyRGXKBUUHLNIRRY-MJSOWUPRSA-N
XLogP9.11
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.21
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (CID 87286929) is tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is Cc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N(Cc4cc(CNC(=O)CC(F)(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is RGXKBUUHLNIRRY-MJSOWUPRSA-N. The full InChI is InChI=1S/C41H47Cl3F3N5O5/c1-24-15-33(43)37(34(44)16-24)56-29-11-13-50(22-29)35-10-6-26(20-48-35)30-12-14-51(39(55)57-40(2,3)4)23-31(30)38(54)52(28-7-8-28)21-27-17-25(5-9-32(27)42)19-49-36(53)18-41(45,46)47/h5-6,9-10,15-17,20,28-31H,7-8,11-14,18-19,21-23H2,1-4H3,(H,49,53)/t29-,30+,31-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 853.21 g/mol, XLogP of 9.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 87286929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).