N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H35ClF3N3O4S — CID 85149808

IUPACN-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCS(=O)(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIInChI=1S/C34H35ClF3N3O4S/c1-46(43,44)40-19-24-17-26(22-10-8-21(9-11-22)5-4-16-45-33-29(37)15-14-28(36)32(33)38)31(30(20-40)39-24)34(42)41(25-12-13-25)18-23-6-2-3-7-27(23)35/h2-3,6-11,14-15,24-25,30,39H,4-5,12-13,16-20H2,1H3
InChIKeyNMEXAUYTGUDVIE-UHFFFAOYSA-N
MW674.19 g/mol
LogP5.72
Rot. Bonds11

About N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 85149808) has the molecular formula C34H35ClF3N3O4S and a molecular weight of 674.19 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID85149808
Molecular FormulaC34H35ClF3N3O4S
Molecular Weight674.19 g/mol
Exact Mass673.20
IUPAC NameN-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCS(=O)(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIInChI=1S/C34H35ClF3N3O4S/c1-46(43,44)40-19-24-17-26(22-10-8-21(9-11-22)5-4-16-45-33-29(37)15-14-28(36)32(33)38)31(30(20-40)39-24)34(42)41(25-12-13-25)18-23-6-2-3-7-27(23)35/h2-3,6-11,14-15,24-25,30,39H,4-5,12-13,16-20H2,1H3
InChIKeyNMEXAUYTGUDVIE-UHFFFAOYSA-N
XLogP5.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 85149808) is N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CS(=O)(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is NMEXAUYTGUDVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N3O4S/c1-46(43,44)40-19-24-17-26(22-10-8-21(9-11-22)5-4-16-45-33-29(37)15-14-28(36)32(33)38)31(30(20-40)39-24)34(42)41(25-12-13-25)18-23-6-2-3-7-27(23)35/h2-3,6-11,14-15,24-25,30,39H,4-5,12-13,16-20H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 674.19 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methylsulfonyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 85149808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).