(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide

C22H21FN4O2 — CID 134690305

IUPAC(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C22H21FN4O2/c23-16-6-8-17(9-7-16)24-21(29)27-12-15-10-11-22(18(15)13-27)20(28)25-19(26-22)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,29)(H,25,26,28)/t15-,18-,22-/m1/s1
InChIKeyBJCSZNVODAKMSU-YBOAYWMSSA-N
MW392.43 g/mol
LogP3.01
Rot. Bonds2

About (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide

(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (PubChem CID 134690305) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
PubChem CID134690305
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1
InChIInChI=1S/C22H21FN4O2/c23-16-6-8-17(9-7-16)24-21(29)27-12-15-10-11-22(18(15)13-27)20(28)25-19(26-22)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,29)(H,25,26,28)/t15-,18-,22-/m1/s1
InChIKeyBJCSZNVODAKMSU-YBOAYWMSSA-N
XLogP3.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,6aS)-2'-ethyl-1'-methyl-5'-oxo-N-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97406805
(3aR,4R,6aS)-N-(4-ethylphenyl)-1',2'-dimethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97416019
(3aR,4R,6aS)-N-[(3-fluorophenyl)methyl]-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521379
(3aR,4R,6aS)-N-(4-fluorophenyl)-1',2'-dimethyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521394
(3aR,4R,6aS)-1'-ethyl-N-(4-fluorophenyl)-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521422
(3aR,4R,6aS)-2'-ethyl-N-(4-fluorophenyl)-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521550
(3aR,4R,6aS)-2'-ethyl-N-[(3-fluorophenyl)methyl]-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521551
(3aR,4R,6aS)-1',2'-diethyl-5'-oxo-N-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521596
(3aR,4R,6aS)-N-methyl-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 97521693
(3aR,4R,6aS)-N-(2-methylpropyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide
CID 98781072
(3aR,4R,6aS)-2-[(2-fluorophenyl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 97406814
(3aR,4R,6aS)-1'-(cyclopropylmethyl)-N-(4-fluorophenyl)-2'-methyl-5'-oxospiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-imidazole]-2-carboxamide
CID 97521457

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The IUPAC name of (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide (CID 134690305) is (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide.
What is the SMILES notation for (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The canonical SMILES for (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is O=C(Nc1ccc(F)cc1)N1C[C@H]2CC[C@@]3(N=C(c4ccccc4)NC3=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
The InChIKey is BJCSZNVODAKMSU-YBOAYWMSSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-16-6-8-17(9-7-16)24-21(29)27-12-15-10-11-22(18(15)13-27)20(28)25-19(26-22)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,29)(H,25,26,28)/t15-,18-,22-/m1/s1.
What are the key properties of (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide?
(3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-N-(4-fluorophenyl)-5'-oxo-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-2-carboxamide is sourced from PubChem (CID 134690305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).