(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

C24H25ClF2N2O5S — CID 174132848

IUPAC(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C24H25ClF2N2O5S/c1-13-6-21(29(10-13)24(31)14-4-3-5-16(7-14)35(2,32)33)23(30)28-22(15-11-34-12-15)17-8-20(27)18(25)9-19(17)26/h3-5,7-9,13,15,21-22H,6,10-12H2,1-2H3,(H,28,30)/t13-,21-,22?/m1/s1
InChIKeyNOVHEHCIDWJJBM-UWSLFUFESA-N
MW526.99 g/mol
LogP3.38
Rot. Bonds6

About (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 174132848) has the molecular formula C24H25ClF2N2O5S and a molecular weight of 526.99 g/mol. Its IUPAC name is (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID174132848
Molecular FormulaC24H25ClF2N2O5S
Molecular Weight526.99 g/mol
Exact Mass526.11
IUPAC Name(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C24H25ClF2N2O5S/c1-13-6-21(29(10-13)24(31)14-4-3-5-16(7-14)35(2,32)33)23(30)28-22(15-11-34-12-15)17-8-20(27)18(25)9-19(17)26/h3-5,7-9,13,15,21-22H,6,10-12H2,1-2H3,(H,28,30)/t13-,21-,22?/m1/s1
InChIKeyNOVHEHCIDWJJBM-UWSLFUFESA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 174132848) is (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is NOVHEHCIDWJJBM-UWSLFUFESA-N. The full InChI is InChI=1S/C24H25ClF2N2O5S/c1-13-6-21(29(10-13)24(31)14-4-3-5-16(7-14)35(2,32)33)23(30)28-22(15-11-34-12-15)17-8-20(27)18(25)9-19(17)26/h3-5,7-9,13,15,21-22H,6,10-12H2,1-2H3,(H,28,30)/t13-,21-,22?/m1/s1.
What are the key properties of (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174132848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).