N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide

C24H32ClFN4O4 — CID 142586379

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CC4CCCN4CN3)(CC1)C[C@@H]2O
InChIInChI=1S/C24H32ClFN4O4/c25-17-4-3-16(11-18(17)26)34-13-21(32)28-24-7-5-23(6-8-24,12-20(24)31)29-22(33)19-10-15-2-1-9-30(15)14-27-19/h3-4,11,15,19-20,27,31H,1-2,5-10,12-14H2,(H,28,32)(H,29,33)/t15?,19?,20-,23?,24?/m0/s1
InChIKeyJVLZUZCFMQDWJE-PTIFXUGESA-N
MW495.00 g/mol
LogP1.69
Rot. Bonds6

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide (PubChem CID 142586379) has the molecular formula C24H32ClFN4O4 and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide
PubChem CID142586379
Molecular FormulaC24H32ClFN4O4
Molecular Weight495.00 g/mol
Exact Mass494.21
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CC4CCCN4CN3)(CC1)C[C@@H]2O
InChIInChI=1S/C24H32ClFN4O4/c25-17-4-3-16(11-18(17)26)34-13-21(32)28-24-7-5-23(6-8-24,12-20(24)31)29-22(33)19-10-15-2-1-9-30(15)14-27-19/h3-4,11,15,19-20,27,31H,1-2,5-10,12-14H2,(H,28,32)(H,29,33)/t15?,19?,20-,23?,24?/m0/s1
InChIKeyJVLZUZCFMQDWJE-PTIFXUGESA-N
XLogP1.69
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(4-fluorophenyl)piperidine-2-carboxamide
CID 138627046
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,5-oxadiazolidine-3-carboxamide
CID 138627006
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155634440

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide (CID 142586379) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CC4CCCN4CN3)(CC1)C[C@@H]2O.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide?
The InChIKey is JVLZUZCFMQDWJE-PTIFXUGESA-N. The full InChI is InChI=1S/C24H32ClFN4O4/c25-17-4-3-16(11-18(17)26)34-13-21(32)28-24-7-5-23(6-8-24,12-20(24)31)29-22(33)19-10-15-2-1-9-30(15)14-27-19/h3-4,11,15,19-20,27,31H,1-2,5-10,12-14H2,(H,28,32)(H,29,33)/t15?,19?,20-,23?,24?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 142586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).