(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid

C29H32ClF2N3O5 — CID 66724159

IUPAC(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2C(C(C)(C)C)N(C(=O)O)CC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C29H32ClF2N3O5/c1-16(36)33-13-11-17-7-5-6-8-19(17)25-23(30)24(34-40-25)22-26(28(2,3)4)35(27(37)38)14-12-29(22,39)18-9-10-20(31)21(32)15-18/h5-10,15,22,26,39H,11-14H2,1-4H3,(H,33,36)(H,37,38)/t22-,26?,29-/m0/s1
InChIKeyRWSWALADNFXVSE-NZIHJPLNSA-N
MW576.04 g/mol
LogP5.72
Rot. Bonds6

About (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid

(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 66724159) has the molecular formula C29H32ClF2N3O5 and a molecular weight of 576.04 g/mol. Its IUPAC name is (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
PubChem CID66724159
Molecular FormulaC29H32ClF2N3O5
Molecular Weight576.04 g/mol
Exact Mass575.20
IUPAC Name(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2C(C(C)(C)C)N(C(=O)O)CC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C29H32ClF2N3O5/c1-16(36)33-13-11-17-7-5-6-8-19(17)25-23(30)24(34-40-25)22-26(28(2,3)4)35(27(37)38)14-12-29(22,39)18-9-10-20(31)21(32)15-18/h5-10,15,22,26,39H,11-14H2,1-4H3,(H,33,36)(H,37,38)/t22-,26?,29-/m0/s1
InChIKeyRWSWALADNFXVSE-NZIHJPLNSA-N
XLogP5.72
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724035
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 140575405
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932233
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
CID 173012186
N-[2-[2-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 123608492
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 66724341
tert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724057
3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol
CID 91153728
N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 90860696

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid (CID 66724159) is (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid is CC(=O)NCCc1ccccc1-c1onc([C@H]2C(C(C)(C)C)N(C(=O)O)CC[C@]2(O)c2ccc(F)c(F)c2)c1Cl.
What is the InChIKey of (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is RWSWALADNFXVSE-NZIHJPLNSA-N. The full InChI is InChI=1S/C29H32ClF2N3O5/c1-16(36)33-13-11-17-7-5-6-8-19(17)25-23(30)24(34-40-25)22-26(28(2,3)4)35(27(37)38)14-12-29(22,39)18-9-10-20(31)21(32)15-18/h5-10,15,22,26,39H,11-14H2,1-4H3,(H,33,36)(H,37,38)/t22-,26?,29-/m0/s1.
What are the key properties of (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid?
(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 576.04 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66724159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).