(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C31H40ClF2N3O5S — CID 57396099

IUPAC(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIInChI=1S/C31H40ClF2N3O5S/c1-41-12-4-5-20-13-21(6-3-10-36-43(2,39)40)29(32)22(14-20)18-37(24-7-8-24)30(38)26-17-35-11-9-31(26)25-16-28(34)27(33)15-23(25)19-42-31/h13-16,24,26,35-36H,3-12,17-19H2,1-2H3/t26-,31+/m1/s1
InChIKeyXYRCXXGEWXZMCD-NEEKEDPPSA-N
MW640.19 g/mol
LogP4.21
Rot. Bonds13

About (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57396099) has the molecular formula C31H40ClF2N3O5S and a molecular weight of 640.19 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57396099
Molecular FormulaC31H40ClF2N3O5S
Molecular Weight640.19 g/mol
Exact Mass639.23
IUPAC Name(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIInChI=1S/C31H40ClF2N3O5S/c1-41-12-4-5-20-13-21(6-3-10-36-43(2,39)40)29(32)22(14-20)18-37(24-7-8-24)30(38)26-17-35-11-9-31(26)25-16-28(34)27(33)15-23(25)19-42-31/h13-16,24,26,35-36H,3-12,17-19H2,1-2H3/t26-,31+/m1/s1
InChIKeyXYRCXXGEWXZMCD-NEEKEDPPSA-N
XLogP4.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.19
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57396099) is (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1.
What is the InChIKey of (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is XYRCXXGEWXZMCD-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H40ClF2N3O5S/c1-41-12-4-5-20-13-21(6-3-10-36-43(2,39)40)29(32)22(14-20)18-37(24-7-8-24)30(38)26-17-35-11-9-31(26)25-16-28(34)27(33)15-23(25)19-42-31/h13-16,24,26,35-36H,3-12,17-19H2,1-2H3/t26-,31+/m1/s1.
What are the key properties of (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 640.19 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-[[2-chloro-3-[3-(methanesulfonamido)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57396099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).