[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane

C35H45ClFN3O4 — CID 143937784

IUPAC[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane
SMILESC=O.COC.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C)CC2)c(F)c1
InChIInChI=1S/C32H37ClFN3O2.C2H6O.CH2O/c1-35-17-18-37(16-6-9-31(35)24-10-12-25(33)13-11-24)32(38)29-22-36(20-23-7-4-3-5-8-23)21-28(29)27-15-14-26(39-2)19-30(27)34;1-3-2;1-2/h3-5,7-8,10-15,19,28-29,31H,6,9,16-18,20-22H2,1-2H3;1-2H3;1H2/t28-,29+,31?;;/m0../s1
InChIKeyXNAJFEAYWXBNSZ-FXHGZFILSA-N
MW626.21 g/mol
LogP6.08
Rot. Bonds6

About [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane

[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane (PubChem CID 143937784) has the molecular formula C35H45ClFN3O4 and a molecular weight of 626.21 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane
PubChem CID143937784
Molecular FormulaC35H45ClFN3O4
Molecular Weight626.21 g/mol
Exact Mass625.31
IUPAC Name[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane
SMILESC=O.COC.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C)CC2)c(F)c1
InChIInChI=1S/C32H37ClFN3O2.C2H6O.CH2O/c1-35-17-18-37(16-6-9-31(35)24-10-12-25(33)13-11-24)32(38)29-22-36(20-23-7-4-3-5-8-23)21-28(29)27-15-14-26(39-2)19-30(27)34;1-3-2;1-2/h3-5,7-8,10-15,19,28-29,31H,6,9,16-18,20-22H2,1-2H3;1-2H3;1H2/t28-,29+,31?;;/m0../s1
InChIKeyXNAJFEAYWXBNSZ-FXHGZFILSA-N
XLogP6.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.21
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane?
The IUPAC name of [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane (CID 143937784) is [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane?
The canonical SMILES for [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane is C=O.COC.COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C)CC2)c(F)c1.
What is the InChIKey of [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane?
The InChIKey is XNAJFEAYWXBNSZ-FXHGZFILSA-N. The full InChI is InChI=1S/C32H37ClFN3O2.C2H6O.CH2O/c1-35-17-18-37(16-6-9-31(35)24-10-12-25(33)13-11-24)32(38)29-22-36(20-23-7-4-3-5-8-23)21-28(29)27-15-14-26(39-2)19-30(27)34;1-3-2;1-2/h3-5,7-8,10-15,19,28-29,31H,6,9,16-18,20-22H2,1-2H3;1-2H3;1H2/t28-,29+,31?;;/m0../s1.
What are the key properties of [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane?
[(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane has a molecular weight of 626.21 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]-[5-(4-chlorophenyl)-4-methyl-1,4-diazocan-1-yl]methanone;formaldehyde;methoxymethane is sourced from PubChem (CID 143937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).