N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C21H27Cl2FN2O2 — CID 170579105

IUPACN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1=O
InChIInChI=1S/C21H27Cl2FN2O2/c1-12(2)26-11-13(10-16(26)27)20(28)25-19(21(3)8-4-5-9-21)17-15(24)7-6-14(22)18(17)23/h6-7,12-13,19H,4-5,8-11H2,1-3H3,(H,25,28)
InChIKeyUSSOFHYOOSUBNQ-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.13
Rot. Bonds5

About N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 170579105) has the molecular formula C21H27Cl2FN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID170579105
Molecular FormulaC21H27Cl2FN2O2
Molecular Weight429.36 g/mol
Exact Mass428.14
IUPAC NameN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1=O
InChIInChI=1S/C21H27Cl2FN2O2/c1-12(2)26-11-13(10-16(26)27)20(28)25-19(21(3)8-4-5-9-21)17-15(24)7-6-14(22)18(17)23/h6-7,12-13,19H,4-5,8-11H2,1-3H3,(H,25,28)
InChIKeyUSSOFHYOOSUBNQ-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170580201
(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
CID 170580766
N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
CID 170580644
cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
CID 170579368
CID 170580865
CID 170580865
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
CID 170581014
(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide
CID 170580845
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
(3S)-N-(2,5-dichlorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400597

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 170579105) is N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1=O.
What is the InChIKey of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is USSOFHYOOSUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2FN2O2/c1-12(2)26-11-13(10-16(26)27)20(28)25-19(21(3)8-4-5-9-21)17-15(24)7-6-14(22)18(17)23/h6-7,12-13,19H,4-5,8-11H2,1-3H3,(H,25,28).
What are the key properties of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170579105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).