(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C30H42FN3O5 — CID 21018595

IUPAC(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37)/t24-,25+/m0/s1
InChIKeyIJGYXBCRCKZXQT-LOSJGSFVSA-N
MW543.68 g/mol
LogP5.33
Rot. Bonds5

About (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 21018595) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID21018595
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37)/t24-,25+/m0/s1
InChIKeyIJGYXBCRCKZXQT-LOSJGSFVSA-N
XLogP5.33
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[[1-[(3R)-3-(4-chlorophenyl)-1-propan-2-ylpiperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58606749
3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide
CID 21018627
3-[[1-[(3R,4R)-3-(3-chloro-4-fluorophenyl)-1-propan-2-ylpiperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 10281619
3-[[4-cyclohexyl-1-[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;2,2,2-trifluoroacetate
CID 87885279
3-[[1-[(2R,4S)-2-(4-chlorophenyl)-4-(dimethylamino)cyclohexanecarbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58597482
3-[[4-cyclohexyl-1-[(4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58606761
10-amino-N-[(2R)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxamide
CID 10304921
N-tert-butyl-4-cyclohexyl-1-[(3R,4R)-1-ethyl-3-(4-fluorophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 10300581
(1S,2S)-1-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-3,4-dihydro-2H-naphthalene-2-carboxamide
CID 10305143
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 42827107

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 21018595) is (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@H]2CCN(C(=O)O)C[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is IJGYXBCRCKZXQT-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-29(2)20-39-28(38)34(29)19-30(22-6-4-3-5-7-22)13-16-32(17-14-30)26(35)24-12-15-33(27(36)37)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H,36,37)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
(3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 543.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 21018595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).