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

C25H33ClFN3O3 — CID 138626825

IUPACN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
SMILESCC1CC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1C1CC1
InChIInChI=1S/C25H33ClFN3O3/c1-13-7-19(14(2)30(13)17-3-4-17)25(32)29-23-11-22(15-8-16(23)9-15)28-24(31)12-33-18-5-6-20(26)21(27)10-18/h5-6,10,13-17,19,22-23H,3-4,7-9,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13?,14?,15?,16?,19?,22?,23-/m1/s1
InChIKeyYHEHRLWFQJHALT-QXCGCLSISA-N
MW478.01 g/mol
LogP3.52
Rot. Bonds7

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

N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide (PubChem CID 138626825) has the molecular formula C25H33ClFN3O3 and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
PubChem CID138626825
Molecular FormulaC25H33ClFN3O3
Molecular Weight478.01 g/mol
Exact Mass477.22
IUPAC NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
SMILESCC1CC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1C1CC1
InChIInChI=1S/C25H33ClFN3O3/c1-13-7-19(14(2)30(13)17-3-4-17)25(32)29-23-11-22(15-8-16(23)9-15)28-24(31)12-33-18-5-6-20(26)21(27)10-18/h5-6,10,13-17,19,22-23H,3-4,7-9,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13?,14?,15?,16?,19?,22?,23-/m1/s1
InChIKeyYHEHRLWFQJHALT-QXCGCLSISA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
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
2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
CID 138626922
(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
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-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
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
(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
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014

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]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 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) is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide is CC1CC(C(=O)N[C@@H]2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)C(C)N1C1CC1.
What is the InChIKey of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide?
The InChIKey is YHEHRLWFQJHALT-QXCGCLSISA-N. The full InChI is InChI=1S/C25H33ClFN3O3/c1-13-7-19(14(2)30(13)17-3-4-17)25(32)29-23-11-22(15-8-16(23)9-15)28-24(31)12-33-18-5-6-20(26)21(27)10-18/h5-6,10,13-17,19,22-23H,3-4,7-9,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13?,14?,15?,16?,19?,22?,23-/m1/s1.
What are the key properties of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide?
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide has a molecular weight of 478.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 138626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).