3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide

C19H27ClFN3O2 — CID 91923007

IUPAC3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H27ClFN3O2/c1-23(2)10-14-11-24(15-5-7-26-8-6-15)12-18(14)22-19(25)13-3-4-17(21)16(20)9-13/h3-4,9,14-15,18H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,18-/m1/s1
InChIKeyMRTFWYZRMFJLKP-RDTXWAMCSA-N
MW383.90 g/mol
LogP2.25
Rot. Bonds5

About 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide

3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide (PubChem CID 91923007) has the molecular formula C19H27ClFN3O2 and a molecular weight of 383.90 g/mol. Its IUPAC name is 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide
PubChem CID91923007
Molecular FormulaC19H27ClFN3O2
Molecular Weight383.90 g/mol
Exact Mass383.18
IUPAC Name3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H27ClFN3O2/c1-23(2)10-14-11-24(15-5-7-26-8-6-15)12-18(14)22-19(25)13-3-4-17(21)16(20)9-13/h3-4,9,14-15,18H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,18-/m1/s1
InChIKeyMRTFWYZRMFJLKP-RDTXWAMCSA-N
XLogP2.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide (CID 91923007) is 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide?
The InChIKey is MRTFWYZRMFJLKP-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H27ClFN3O2/c1-23(2)10-14-11-24(15-5-7-26-8-6-15)12-18(14)22-19(25)13-3-4-17(21)16(20)9-13/h3-4,9,14-15,18H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,18-/m1/s1.
What are the key properties of 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide?
3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide has a molecular weight of 383.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 91923007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).