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

C28H32F7N3O4 — CID 52946726

IUPAC(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N(CCO)CCO)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
InChIKeyHVUWPNYSILBPFH-PKTZIBPZSA-N
MW607.57 g/mol
LogP4.47
Rot. Bonds8

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

(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide (PubChem CID 52946726) has the molecular formula C28H32F7N3O4 and a molecular weight of 607.57 g/mol. Its IUPAC name is (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
PubChem CID52946726
Molecular FormulaC28H32F7N3O4
Molecular Weight607.57 g/mol
Exact Mass607.23
IUPAC Name(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N(CCO)CCO)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
InChIKeyHVUWPNYSILBPFH-PKTZIBPZSA-N
XLogP4.47
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide (CID 52946726) is (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N(CCO)CCO)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
The InChIKey is HVUWPNYSILBPFH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide?
(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide has a molecular weight of 607.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 52946726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).