(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C21H20F6N4O — CID 176574237

IUPAC(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C21H20F6N4O/c1-11-6-17(21(25,26)27)29-18(28-11)30-19(32)31-9-13-7-12(8-14(13)10-31)15-4-2-3-5-16(15)20(22,23)24/h2-6,12-14H,7-10H2,1H3,(H,28,29,30,32)/t12?,13-,14+
InChIKeyVSFOZPIPMNQBKG-AGUYFDCRSA-N
MW458.41 g/mol
LogP5.48
Rot. Bonds2

About (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 176574237) has the molecular formula C21H20F6N4O and a molecular weight of 458.41 g/mol. Its IUPAC name is (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID176574237
Molecular FormulaC21H20F6N4O
Molecular Weight458.41 g/mol
Exact Mass458.15
IUPAC Name(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C21H20F6N4O/c1-11-6-17(21(25,26)27)29-18(28-11)30-19(32)31-9-13-7-12(8-14(13)10-31)15-4-2-3-5-16(15)20(22,23)24/h2-6,12-14H,7-10H2,1H3,(H,28,29,30,32)/t12?,13-,14+
InChIKeyVSFOZPIPMNQBKG-AGUYFDCRSA-N
XLogP5.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
CID 118674807
methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate
CID 86297823
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 139513761
cis-(1R,2S)-N'-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 97004714
N'-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 71899915
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrrol-5-yl)methanone
CID 118684244
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;ethane
CID 153400718
(3-ethyl-2-pyridinyl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123432752
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-amino-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 176574299
methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
CID 118674740
N-(4,6-dimethylpyrimidin-2-yl)-2-(trifluoromethyl)benzamide
CID 108808047

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 176574237) is (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is Cc1cc(C(F)(F)F)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is VSFOZPIPMNQBKG-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H20F6N4O/c1-11-6-17(21(25,26)27)29-18(28-11)30-19(32)31-9-13-7-12(8-14(13)10-31)15-4-2-3-5-16(15)20(22,23)24/h2-6,12-14H,7-10H2,1H3,(H,28,29,30,32)/t12?,13-,14+.
What are the key properties of (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 458.41 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 176574237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).