(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C25H27F2N3O4 — CID 50985900

IUPAC(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C25H27F2N3O4/c1-34-19-6-2-5-16(13-19)24(32)30-12-4-8-22(30)25(33)29-11-3-7-21(29)23(31)28-15-17-9-10-18(26)14-20(17)27/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,28,31)/t21-,22-/m0/s1
InChIKeyWPBLOHMAGSMBAV-VXKWHMMOSA-N
MW471.50 g/mol
LogP2.89
Rot. Bonds6

About (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 50985900) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID50985900
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C25H27F2N3O4/c1-34-19-6-2-5-16(13-19)24(32)30-12-4-8-22(30)25(33)29-11-3-7-21(29)23(31)28-15-17-9-10-18(26)14-20(17)27/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,28,31)/t21-,22-/m0/s1
InChIKeyWPBLOHMAGSMBAV-VXKWHMMOSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 50985900) is (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1.
What is the InChIKey of (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is WPBLOHMAGSMBAV-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-34-19-6-2-5-16(13-19)24(32)30-12-4-8-22(30)25(33)29-11-3-7-21(29)23(31)28-15-17-9-10-18(26)14-20(17)27/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,28,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).