(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

C26H30ClFN2O3 — CID 167012494

IUPAC(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)cc1
InChIInChI=1S/C26H30ClFN2O3/c1-15(2)17-5-3-16(4-6-17)13-29-26(32)21-12-24(19-9-18(21)10-19)30-25(31)14-33-20-7-8-22(27)23(28)11-20/h3-8,11,15,18-19,21,24H,9-10,12-14H2,1-2H3,(H,29,32)(H,30,31)/t18?,19?,21-,24+/m1/s1
InChIKeyHMFOMUCMCLYFOP-WQRTUZRKSA-N
MW472.99 g/mol
LogP4.83
Rot. Bonds8

About (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167012494) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
PubChem CID167012494
Molecular FormulaC26H30ClFN2O3
Molecular Weight472.99 g/mol
Exact Mass472.19
IUPAC Name(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)cc1
InChIInChI=1S/C26H30ClFN2O3/c1-15(2)17-5-3-16(4-6-17)13-29-26(32)21-12-24(19-9-18(21)10-19)30-25(31)14-33-20-7-8-22(27)23(28)11-20/h3-8,11,15,18-19,21,24H,9-10,12-14H2,1-2H3,(H,29,32)(H,30,31)/t18?,19?,21-,24+/m1/s1
InChIKeyHMFOMUCMCLYFOP-WQRTUZRKSA-N
XLogP4.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012522
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167013039
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (CID 167012494) is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is CC(C)c1ccc(CNC(=O)[C@@H]2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)cc1.
What is the InChIKey of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is HMFOMUCMCLYFOP-WQRTUZRKSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c1-15(2)17-5-3-16(4-6-17)13-29-26(32)21-12-24(19-9-18(21)10-19)30-25(31)14-33-20-7-8-22(27)23(28)11-20/h3-8,11,15,18-19,21,24H,9-10,12-14H2,1-2H3,(H,29,32)(H,30,31)/t18?,19?,21-,24+/m1/s1.
What are the key properties of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 472.99 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167012494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).