(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H16F3N3O3 — CID 122089433

IUPAC(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)9-3-5-19-11(6-9)20-13(24)21-7-10-2-1-4-14(10,8-21)12(22)23/h3,5-6,10H,1-2,4,7-8H2,(H,22,23)(H,19,20,24)/t10-,14+/m0/s1
InChIKeyNVVCVZMXIHRXQZ-IINYFYTJSA-N
MW343.31 g/mol
LogP2.82
Rot. Bonds2

About (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122089433) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122089433
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)9-3-5-19-11(6-9)20-13(24)21-7-10-2-1-4-14(10,8-21)12(22)23/h3,5-6,10H,1-2,4,7-8H2,(H,22,23)(H,19,20,24)/t10-,14+/m0/s1
InChIKeyNVVCVZMXIHRXQZ-IINYFYTJSA-N
XLogP2.82
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
(3aS,6aR)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006661
(3aS,6aR)-2-[[4-(1,3-oxazol-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088390
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078041
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812106

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122089433) is (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cc(C(F)(F)F)ccn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NVVCVZMXIHRXQZ-IINYFYTJSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)9-3-5-19-11(6-9)20-13(24)21-7-10-2-1-4-14(10,8-21)12(22)23/h3,5-6,10H,1-2,4,7-8H2,(H,22,23)(H,19,20,24)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 343.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122089433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).