N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide

C23H28FN3O3 — CID 69255425

IUPACN-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CCCN2C(=O)CC(N)Cc2ccccc2F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29)
InChIKeyNDVZRBLSDOOYEN-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.52
Rot. Bonds8

About N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide

N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide (PubChem CID 69255425) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
PubChem CID69255425
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CCCN2C(=O)CC(N)Cc2ccccc2F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29)
InChIKeyNDVZRBLSDOOYEN-UHFFFAOYSA-N
XLogP2.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide (CID 69255425) is N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC2CCCN2C(=O)CC(N)Cc2ccccc2F)c1.
What is the InChIKey of N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is NDVZRBLSDOOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29).
What are the key properties of N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 413.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 69255425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).