(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide

C22H29ClFN3O3 — CID 98760613

IUPAC(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H]1CN([C@H](CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C22H29ClFN3O3/c1-14-11-26(7-8-30-14)19(21-17(23)3-2-4-18(21)24)10-25-22(29)16-9-20(28)27(13-16)12-15-5-6-15/h2-4,14-16,19H,5-13H2,1H3,(H,25,29)/t14-,16+,19-/m1/s1
InChIKeyGEEATKIKUODUAU-SIXWZSSISA-N
MW437.94 g/mol
LogP2.62
Rot. Bonds7

About (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 98760613) has the molecular formula C22H29ClFN3O3 and a molecular weight of 437.94 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID98760613
Molecular FormulaC22H29ClFN3O3
Molecular Weight437.94 g/mol
Exact Mass437.19
IUPAC Name(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H]1CN([C@H](CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C22H29ClFN3O3/c1-14-11-26(7-8-30-14)19(21-17(23)3-2-4-18(21)24)10-25-22(29)16-9-20(28)27(13-16)12-15-5-6-15/h2-4,14-16,19H,5-13H2,1H3,(H,25,29)/t14-,16+,19-/m1/s1
InChIKeyGEEATKIKUODUAU-SIXWZSSISA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
CID 125119917
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 154750278
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513372
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
4-chloro-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 52501681

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 98760613) is (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide is C[C@@H]1CN([C@H](CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c2c(F)cccc2Cl)CCO1.
What is the InChIKey of (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GEEATKIKUODUAU-SIXWZSSISA-N. The full InChI is InChI=1S/C22H29ClFN3O3/c1-14-11-26(7-8-30-14)19(21-17(23)3-2-4-18(21)24)10-25-22(29)16-9-20(28)27(13-16)12-15-5-6-15/h2-4,14-16,19H,5-13H2,1H3,(H,25,29)/t14-,16+,19-/m1/s1.
What are the key properties of (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 437.94 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 98760613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).