N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide

C24H28ClFN2O2 — CID 15985298

IUPACN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O2/c1-27(24(29)18-4-7-20(26)8-5-18)15-17-12-22(13-17)30-21-9-6-19(23(25)14-21)16-28-10-2-3-11-28/h4-9,14,17,22H,2-3,10-13,15-16H2,1H3
InChIKeyHNAZVBALIVZWOL-UHFFFAOYSA-N
MW430.95 g/mol
LogP5.00
Rot. Bonds7

About N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide (PubChem CID 15985298) has the molecular formula C24H28ClFN2O2 and a molecular weight of 430.95 g/mol. Its IUPAC name is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
PubChem CID15985298
Molecular FormulaC24H28ClFN2O2
Molecular Weight430.95 g/mol
Exact Mass430.18
IUPAC NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O2/c1-27(24(29)18-4-7-20(26)8-5-18)15-17-12-22(13-17)30-21-9-6-19(23(25)14-21)16-28-10-2-3-11-28/h4-9,14,17,22H,2-3,10-13,15-16H2,1H3
InChIKeyHNAZVBALIVZWOL-UHFFFAOYSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide (CID 15985298) is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide is CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is HNAZVBALIVZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2/c1-27(24(29)18-4-7-20(26)8-5-18)15-17-12-22(13-17)30-21-9-6-19(23(25)14-21)16-28-10-2-3-11-28/h4-9,14,17,22H,2-3,10-13,15-16H2,1H3.
What are the key properties of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide?
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 430.95 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 15985298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).