(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C30H36F5N3O3 — CID 138659994

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C30H36F5N3O3/c1-18-15-36(26(28(40)41)13-19-5-7-20(8-6-19)30(33,34)35)11-12-38(18)27(39)24-17-37(29(2,3)4)16-23(24)22-10-9-21(31)14-25(22)32/h5-10,14,18,23-24,26H,11-13,15-17H2,1-4H3,(H,40,41)/t18-,23-,24+,26-/m0/s1
InChIKeyNEDGBODQTATPLV-RTDBDVKCSA-N
MW581.63 g/mol
LogP5.03
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 138659994) has the molecular formula C30H36F5N3O3 and a molecular weight of 581.63 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID138659994
Molecular FormulaC30H36F5N3O3
Molecular Weight581.63 g/mol
Exact Mass581.27
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C30H36F5N3O3/c1-18-15-36(26(28(40)41)13-19-5-7-20(8-6-19)30(33,34)35)11-12-38(18)27(39)24-17-37(29(2,3)4)16-23(24)22-10-9-21(31)14-25(22)32/h5-10,14,18,23-24,26H,11-13,15-17H2,1-4H3,(H,40,41)/t18-,23-,24+,26-/m0/s1
InChIKeyNEDGBODQTATPLV-RTDBDVKCSA-N
XLogP5.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 138659994) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is C[C@H]1CN([C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NEDGBODQTATPLV-RTDBDVKCSA-N. The full InChI is InChI=1S/C30H36F5N3O3/c1-18-15-36(26(28(40)41)13-19-5-7-20(8-6-19)30(33,34)35)11-12-38(18)27(39)24-17-37(29(2,3)4)16-23(24)22-10-9-21(31)14-25(22)32/h5-10,14,18,23-24,26H,11-13,15-17H2,1-4H3,(H,40,41)/t18-,23-,24+,26-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 581.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 138659994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).