(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide

C26H32Cl2FN3O4 — CID 70870138

IUPAC(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N(CCO)CCO)CC1c1ccc(F)cc1
InChIInChI=1S/C26H32Cl2FN3O4/c1-26(2,18-12-19(27)14-20(28)13-18)24(35)30(3)23-16-32(25(36)31(8-10-33)9-11-34)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,33-34H,8-11,15-16H2,1-3H3/t22?,23-/m1/s1
InChIKeyOENFIGZROSWQOB-OZAIVSQSSA-N
MW540.46 g/mol
LogP3.74
Rot. Bonds8

About (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide

(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide (PubChem CID 70870138) has the molecular formula C26H32Cl2FN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
PubChem CID70870138
Molecular FormulaC26H32Cl2FN3O4
Molecular Weight540.46 g/mol
Exact Mass539.18
IUPAC Name(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N(CCO)CCO)CC1c1ccc(F)cc1
InChIInChI=1S/C26H32Cl2FN3O4/c1-26(2,18-12-19(27)14-20(28)13-18)24(35)30(3)23-16-32(25(36)31(8-10-33)9-11-34)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,33-34H,8-11,15-16H2,1-3H3/t22?,23-/m1/s1
InChIKeyOENFIGZROSWQOB-OZAIVSQSSA-N
XLogP3.74
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide (CID 70870138) is (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N(CCO)CCO)CC1c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The InChIKey is OENFIGZROSWQOB-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O4/c1-26(2,18-12-19(27)14-20(28)13-18)24(35)30(3)23-16-32(25(36)31(8-10-33)9-11-34)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,33-34H,8-11,15-16H2,1-3H3/t22?,23-/m1/s1.
What are the key properties of (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
(3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 70870138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).