2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide

C20H25FN2O3S — CID 167794962

IUPAC2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@H]2CCCN2C(=O)C2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C20H25FN2O3S/c1-26-15-4-5-16(17(21)7-15)18(24)22-10-14-3-2-6-23(14)19(25)13-8-20(9-13)11-27-12-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyKUNLINYRZKKAGE-CQSZACIVSA-N
MW392.50 g/mol
LogP2.70
Rot. Bonds5

About 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide

2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 167794962) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide
PubChem CID167794962
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@H]2CCCN2C(=O)C2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C20H25FN2O3S/c1-26-15-4-5-16(17(21)7-15)18(24)22-10-14-3-2-6-23(14)19(25)13-8-20(9-13)11-27-12-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyKUNLINYRZKKAGE-CQSZACIVSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-aminocyclohexyl)methyl]-2-fluoro-4-methoxybenzamide
CID 106123955
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
2-fluoro-4-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 102882104
2-fluoro-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 113219291
2-fluoro-4-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 113228962
N-[(2-chlorocyclopentyl)methyl]-2-fluoro-4-methoxybenzamide
CID 102885202
N-[(3-bromocyclopentyl)methyl]-2-fluoro-4-methoxybenzamide
CID 106128879
2,5-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 23390396
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
2-amino-4-methoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 115413083
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide (CID 167794962) is 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide is COc1ccc(C(=O)NC[C@H]2CCCN2C(=O)C2CC3(CSC3)C2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is KUNLINYRZKKAGE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-26-15-4-5-16(17(21)7-15)18(24)22-10-14-3-2-6-23(14)19(25)13-8-20(9-13)11-27-12-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 392.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 167794962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).