3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide

C21H29F2N3O3 — CID 67567001

IUPAC3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(F)cc(C(=O)NCC2CCN(CC(=O)N3CCC[C@@H]3CF)CC2)c1
InChIInChI=1S/C21H29F2N3O3/c1-29-19-10-16(9-17(23)11-19)21(28)24-13-15-4-7-25(8-5-15)14-20(27)26-6-2-3-18(26)12-22/h9-11,15,18H,2-8,12-14H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyPRBZUIACSTVXID-GOSISDBHSA-N
MW409.48 g/mol
LogP2.24
Rot. Bonds7

About 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide

3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide (PubChem CID 67567001) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide
PubChem CID67567001
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(F)cc(C(=O)NCC2CCN(CC(=O)N3CCC[C@@H]3CF)CC2)c1
InChIInChI=1S/C21H29F2N3O3/c1-29-19-10-16(9-17(23)11-19)21(28)24-13-15-4-7-25(8-5-15)14-20(27)26-6-2-3-18(26)12-22/h9-11,15,18H,2-8,12-14H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyPRBZUIACSTVXID-GOSISDBHSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The IUPAC name of 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide (CID 67567001) is 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide is COc1cc(F)cc(C(=O)NCC2CCN(CC(=O)N3CCC[C@@H]3CF)CC2)c1.
What is the InChIKey of 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The InChIKey is PRBZUIACSTVXID-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-29-19-10-16(9-17(23)11-19)21(28)24-13-15-4-7-25(8-5-15)14-20(27)26-6-2-3-18(26)12-22/h9-11,15,18H,2-8,12-14H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide?
3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide has a molecular weight of 409.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 67567001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).