(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C31H40F4N4O2 — CID 20672379

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C31H40F4N4O2/c32-25-8-3-7-23(17-25)26-20-39(27(30(40)41)16-22-5-1-6-22)19-24(26)18-38-14-11-21(12-15-38)4-2-9-29-36-13-10-28(37-29)31(33,34)35/h3,7-8,10,13,17,21-22,24,26-27H,1-2,4-6,9,11-12,14-16,18-20H2,(H,40,41)/t24-,26+,27+/m0/s1
InChIKeyZRUDNFRGUTUTDK-WYMJOSIYSA-N
MW576.68 g/mol
LogP6.03
Rot. Bonds11

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20672379) has the molecular formula C31H40F4N4O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID20672379
Molecular FormulaC31H40F4N4O2
Molecular Weight576.68 g/mol
Exact Mass576.31
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C31H40F4N4O2/c32-25-8-3-7-23(17-25)26-20-39(27(30(40)41)16-22-5-1-6-22)19-24(26)18-38-14-11-21(12-15-38)4-2-9-29-36-13-10-28(37-29)31(33,34)35/h3,7-8,10,13,17,21-22,24,26-27H,1-2,4-6,9,11-12,14-16,18-20H2,(H,40,41)/t24-,26+,27+/m0/s1
InChIKeyZRUDNFRGUTUTDK-WYMJOSIYSA-N
XLogP6.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20672379) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3nccc(C(F)(F)F)n3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is ZRUDNFRGUTUTDK-WYMJOSIYSA-N. The full InChI is InChI=1S/C31H40F4N4O2/c32-25-8-3-7-23(17-25)26-20-39(27(30(40)41)16-22-5-1-6-22)19-24(26)18-38-14-11-21(12-15-38)4-2-9-29-36-13-10-28(37-29)31(33,34)35/h3,7-8,10,13,17,21-22,24,26-27H,1-2,4-6,9,11-12,14-16,18-20H2,(H,40,41)/t24-,26+,27+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 576.68 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).