N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide

C27H27F2N3O3 — CID 91403197

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(C)(C(=O)NCc2c(OC)c(C#N)cc3ccccc23)N2CCC(F)(F)C2)c1
InChIInChI=1S/C27H27F2N3O3/c1-26(32-12-11-27(28,29)17-32,20-8-6-9-21(14-20)34-2)25(33)31-16-23-22-10-5-4-7-18(22)13-19(15-30)24(23)35-3/h4-10,13-14H,11-12,16-17H2,1-3H3,(H,31,33)
InChIKeyKKIROJBEKDCJCL-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.60
Rot. Bonds7

About N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide (PubChem CID 91403197) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide
PubChem CID91403197
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(C(C)(C(=O)NCc2c(OC)c(C#N)cc3ccccc23)N2CCC(F)(F)C2)c1
InChIInChI=1S/C27H27F2N3O3/c1-26(32-12-11-27(28,29)17-32,20-8-6-9-21(14-20)34-2)25(33)31-16-23-22-10-5-4-7-18(22)13-19(15-30)24(23)35-3/h4-10,13-14H,11-12,16-17H2,1-3H3,(H,31,33)
InChIKeyKKIROJBEKDCJCL-UHFFFAOYSA-N
XLogP4.60
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 91280194
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-methoxyphenyl)-2-morpholin-4-ylpropanamide
CID 91095185
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
CID 69447663
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
N-[(3-methoxyphenyl)methyl]-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565579
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide;N-methylmethanamine
CID 143123835
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide
CID 115172833
2-(3-methoxyphenyl)-N',2-dimethylpropanehydrazide
CID 116847236
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide (CID 91403197) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide is COc1cccc(C(C)(C(=O)NCc2c(OC)c(C#N)cc3ccccc23)N2CCC(F)(F)C2)c1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide?
The InChIKey is KKIROJBEKDCJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-26(32-12-11-27(28,29)17-32,20-8-6-9-21(14-20)34-2)25(33)31-16-23-22-10-5-4-7-18(22)13-19(15-30)24(23)35-3/h4-10,13-14H,11-12,16-17H2,1-3H3,(H,31,33).
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide has a molecular weight of 479.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 91403197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).