(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C18H27ClFN3O2 — CID 70761605

IUPAC(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)CCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C18H27ClFN3O2/c1-21(2)6-7-22(3)9-14-10-23(11-15(14)12-24)18(25)13-4-5-17(20)16(19)8-13/h4-5,8,14-15,24H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyUTWQPAWESZCUCR-HUUCEWRRSA-N
MW371.88 g/mol
LogP1.65
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70761605) has the molecular formula C18H27ClFN3O2 and a molecular weight of 371.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70761605
Molecular FormulaC18H27ClFN3O2
Molecular Weight371.88 g/mol
Exact Mass371.18
IUPAC Name(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)CCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO
InChIInChI=1S/C18H27ClFN3O2/c1-21(2)6-7-22(3)9-14-10-23(11-15(14)12-24)18(25)13-4-5-17(20)16(19)8-13/h4-5,8,14-15,24H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyUTWQPAWESZCUCR-HUUCEWRRSA-N
XLogP1.65
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-chloro-2-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882912
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CID 91915468
5-Chloro-2-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915473
3-chloro-N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide
CID 91923007
1-(3-Chlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547754
1-[1-(3-chloro-4-fluorobenzoyl)-4-piperidyl]-3-ethyltetrahydro-2H-imidazol-2-one
CID 50789353
5-Chloro-2-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzamide
CID 55227012
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
((3R*,4R*)-1-(3-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70729359
2-[{[(3R*,4R*)-1-(2-chloro-6-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol
CID 70750259
2-chloro-5-fluoro-N-(1-methyl-4-piperidyl)-N-(tetrahydro-3-furanylmethyl)benzamide
CID 71836759

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70761605) is (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)CCN(C)C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H]1CO.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UTWQPAWESZCUCR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27ClFN3O2/c1-21(2)6-7-22(3)9-14-10-23(11-15(14)12-24)18(25)13-4-5-17(20)16(19)8-13/h4-5,8,14-15,24H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 371.88 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).