N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C36H35ClF5N3O6S — CID 146196154

IUPACN-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34ClF2N3O4S.C2HF3O2/c35-27-13-7-23(8-14-27)22-5-11-26(12-6-22)34(36,37)32(33(41)40-18-17-28(38)21-40)39-45(42,43)31-16-10-24-19-30(15-9-25(24)20-31)44-29-3-1-2-4-29;3-2(4,5)1(6)7/h5-16,19-20,28-29,32,39H,1-4,17-18,21,38H2;(H,6,7)/t28-,32?;/m1./s1
InChIKeyKWTKQZSZZCABCX-QZDXNNCGSA-N
MW768.20 g/mol
LogP7.11
Rot. Bonds9

About N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146196154) has the molecular formula C36H35ClF5N3O6S and a molecular weight of 768.20 g/mol. Its IUPAC name is N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146196154
Molecular FormulaC36H35ClF5N3O6S
Molecular Weight768.20 g/mol
Exact Mass767.19
IUPAC NameN-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34ClF2N3O4S.C2HF3O2/c35-27-13-7-23(8-14-27)22-5-11-26(12-6-22)34(36,37)32(33(41)40-18-17-28(38)21-40)39-45(42,43)31-16-10-24-19-30(15-9-25(24)20-31)44-29-3-1-2-4-29;3-2(4,5)1(6)7/h5-16,19-20,28-29,32,39H,1-4,17-18,21,38H2;(H,6,7)/t28-,32?;/m1./s1
InChIKeyKWTKQZSZZCABCX-QZDXNNCGSA-N
XLogP7.11
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.20
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 146196154) is N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is N[C@@H]1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KWTKQZSZZCABCX-QZDXNNCGSA-N. The full InChI is InChI=1S/C34H34ClF2N3O4S.C2HF3O2/c35-27-13-7-23(8-14-27)22-5-11-26(12-6-22)34(36,37)32(33(41)40-18-17-28(38)21-40)39-45(42,43)31-16-10-24-19-30(15-9-25(24)20-31)44-29-3-1-2-4-29;3-2(4,5)1(6)7/h5-16,19-20,28-29,32,39H,1-4,17-18,21,38H2;(H,6,7)/t28-,32?;/m1./s1.
What are the key properties of N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 768.20 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146196154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).