(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C30H29F3N4O4 — CID 10030840

IUPAC(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C30H29F3N4O4/c1-19-25(35-27(41-19)21-7-3-2-4-8-21)13-15-40-23-9-5-6-20(16-23)10-11-22-17-37(18-24(22)28(38)39)29-34-14-12-26(36-29)30(31,32)33/h2-9,12,14,16,22,24H,10-11,13,15,17-18H2,1H3,(H,38,39)/t22-,24+/m1/s1
InChIKeyJMBDVRDKZFJKDV-VWNXMTODSA-N
MW566.58 g/mol
LogP5.85
Rot. Bonds10

About (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 10030840) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID10030840
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C30H29F3N4O4/c1-19-25(35-27(41-19)21-7-3-2-4-8-21)13-15-40-23-9-5-6-20(16-23)10-11-22-17-37(18-24(22)28(38)39)29-34-14-12-26(36-29)30(31,32)33/h2-9,12,14,16,22,24H,10-11,13,15,17-18H2,1H3,(H,38,39)/t22-,24+/m1/s1
InChIKeyJMBDVRDKZFJKDV-VWNXMTODSA-N
XLogP5.85
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 10030840) is (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMBDVRDKZFJKDV-VWNXMTODSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-19-25(35-27(41-19)21-7-3-2-4-8-21)13-15-40-23-9-5-6-20(16-23)10-11-22-17-37(18-24(22)28(38)39)29-34-14-12-26(36-29)30(31,32)33/h2-9,12,14,16,22,24H,10-11,13,15,17-18H2,1H3,(H,38,39)/t22-,24+/m1/s1.
What are the key properties of (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10030840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).