N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide

C22H30ClFN4O3 — CID 138626718

IUPACN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
SMILESCC1NCC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1
InChIInChI=1S/C22H30ClFN4O3/c1-11-16(9-25-12(2)26-11)22(30)28-20-8-19(13-5-14(20)6-13)27-21(29)10-31-15-3-4-17(23)18(24)7-15/h3-4,7,11-14,16,19-20,25-26H,5-6,8-10H2,1-2H3,(H,27,29)(H,28,30)/t11?,12?,13?,14?,16?,19?,20-/m1/s1
InChIKeyPRFBNYUZCFOQOC-LRBOTXFPSA-N
MW452.96 g/mol
LogP1.80
Rot. Bonds6

About N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide

N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide (PubChem CID 138626718) has the molecular formula C22H30ClFN4O3 and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
PubChem CID138626718
Molecular FormulaC22H30ClFN4O3
Molecular Weight452.96 g/mol
Exact Mass452.20
IUPAC NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
SMILESCC1NCC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1
InChIInChI=1S/C22H30ClFN4O3/c1-11-16(9-25-12(2)26-11)22(30)28-20-8-19(13-5-14(20)6-13)27-21(29)10-31-15-3-4-17(23)18(24)7-15/h3-4,7,11-14,16,19-20,25-26H,5-6,8-10H2,1-2H3,(H,27,29)(H,28,30)/t11?,12?,13?,14?,16?,19?,20-/m1/s1
InChIKeyPRFBNYUZCFOQOC-LRBOTXFPSA-N
XLogP1.80
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

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
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
(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
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
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
(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
2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
CID 138626922
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
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
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide?
The IUPAC name of 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) is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide is CC1NCC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1.
What is the InChIKey of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide?
The InChIKey is PRFBNYUZCFOQOC-LRBOTXFPSA-N. The full InChI is InChI=1S/C22H30ClFN4O3/c1-11-16(9-25-12(2)26-11)22(30)28-20-8-19(13-5-14(20)6-13)27-21(29)10-31-15-3-4-17(23)18(24)7-15/h3-4,7,11-14,16,19-20,25-26H,5-6,8-10H2,1-2H3,(H,27,29)(H,28,30)/t11?,12?,13?,14?,16?,19?,20-/m1/s1.
What are the key properties of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide?
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 138626718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).