(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide

C20H14ClF5N4O3 — CID 168966799

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2c(n1)C(=O)CC2)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C20H14ClF5N4O3/c1-29(11-4-3-10(22)15(21)16(11)23)18(32)12-7-27-19(33)30(12)14-6-9(20(24,25)26)8-2-5-13(31)17(8)28-14/h3-4,6,12H,2,5,7H2,1H3,(H,27,33)/t12-/m0/s1
InChIKeyIYNQIEVEUJICHG-LBPRGKRZSA-N
MW488.80 g/mol
LogP3.72
Rot. Bonds3

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide (PubChem CID 168966799) has the molecular formula C20H14ClF5N4O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide
PubChem CID168966799
Molecular FormulaC20H14ClF5N4O3
Molecular Weight488.80 g/mol
Exact Mass488.07
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2c(n1)C(=O)CC2)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C20H14ClF5N4O3/c1-29(11-4-3-10(22)15(21)16(11)23)18(32)12-7-27-19(33)30(12)14-6-9(20(24,25)26)8-2-5-13(31)17(8)28-14/h3-4,6,12H,2,5,7H2,1H3,(H,27,33)/t12-/m0/s1
InChIKeyIYNQIEVEUJICHG-LBPRGKRZSA-N
XLogP3.72
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide (CID 168966799) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2c(n1)C(=O)CC2)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide?
The InChIKey is IYNQIEVEUJICHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14ClF5N4O3/c1-29(11-4-3-10(22)15(21)16(11)23)18(32)12-7-27-19(33)30(12)14-6-9(20(24,25)26)8-2-5-13(31)17(8)28-14/h3-4,6,12H,2,5,7H2,1H3,(H,27,33)/t12-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide?
(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide has a molecular weight of 488.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-oxo-4-(trifluoromethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).