N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C36H41ClF5N3O7S — CID 135155207

IUPACN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40ClF2N3O5S.C2HF3O2/c35-30-14-11-24(21-31(30)45-27-7-3-4-8-27)34(36,37)32(33(41)40-17-15-25(38)16-18-40)39-46(42,43)29-13-10-22-19-28(12-9-23(22)20-29)44-26-5-1-2-6-26;3-2(4,5)1(6)7/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2;(H,6,7)/t32-;/m1./s1
InChIKeyWPQSUGZASPCLGJ-RYWNGCACSA-N
MW790.25 g/mol
LogP7.16
Rot. Bonds10

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155207) has the molecular formula C36H41ClF5N3O7S and a molecular weight of 790.25 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID135155207
Molecular FormulaC36H41ClF5N3O7S
Molecular Weight790.25 g/mol
Exact Mass789.23
IUPAC NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40ClF2N3O5S.C2HF3O2/c35-30-14-11-24(21-31(30)45-27-7-3-4-8-27)34(36,37)32(33(41)40-17-15-25(38)16-18-40)39-46(42,43)29-13-10-22-19-28(12-9-23(22)20-29)44-26-5-1-2-6-26;3-2(4,5)1(6)7/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2;(H,6,7)/t32-;/m1./s1
InChIKeyWPQSUGZASPCLGJ-RYWNGCACSA-N
XLogP7.16
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.25
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 135155207) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPQSUGZASPCLGJ-RYWNGCACSA-N. The full InChI is InChI=1S/C34H40ClF2N3O5S.C2HF3O2/c35-30-14-11-24(21-31(30)45-27-7-3-4-8-27)34(36,37)32(33(41)40-17-15-25(38)16-18-40)39-46(42,43)29-13-10-22-19-28(12-9-23(22)20-29)44-26-5-1-2-6-26;3-2(4,5)1(6)7/h9-14,19-21,25-27,32,39H,1-8,15-18,38H2;(H,6,7)/t32-;/m1./s1.
What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 790.25 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).