(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

C17H22F3N3O — CID 154567785

IUPAC(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C17H22F3N3O/c1-10-9-14(17(18,19)20)23-15(22-10)7-8-21-16(24)13-6-5-11-3-2-4-12(11)13/h9,11-13H,2-8H2,1H3,(H,21,24)/t11-,12-,13-/m0/s1
InChIKeyCOOIMIKIFQPOJN-AVGNSLFASA-N
MW341.38 g/mol
LogP3.29
Rot. Bonds4

About (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (PubChem CID 154567785) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
PubChem CID154567785
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C17H22F3N3O/c1-10-9-14(17(18,19)20)23-15(22-10)7-8-21-16(24)13-6-5-11-3-2-4-12(11)13/h9,11-13H,2-8H2,1H3,(H,21,24)/t11-,12-,13-/m0/s1
InChIKeyCOOIMIKIFQPOJN-AVGNSLFASA-N
XLogP3.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide with MolForge

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Related Compounds

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 95986255
3-ethyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91787691
(3R)-3-(dimethylamino)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]pyrrolidine-1-carboxamide
CID 126452220
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333468
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
5-(difluoromethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1H-pyrazole-3-carboxamide
CID 91765764
3-(furan-2-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]prop-2-enamide
CID 71960531
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3-phenylpropanamide
CID 71796953
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
CID 97151501
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-[(3S)-morpholin-3-yl]acetamide
CID 95712319
(3S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25288091

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The IUPAC name of (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (CID 154567785) is (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.
What is the SMILES notation for (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The canonical SMILES for (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@H]2CC[C@@H]3CCC[C@@H]32)n1.
What is the InChIKey of (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The InChIKey is COOIMIKIFQPOJN-AVGNSLFASA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-10-9-14(17(18,19)20)23-15(22-10)7-8-21-16(24)13-6-5-11-3-2-4-12(11)13/h9,11-13H,2-8H2,1H3,(H,21,24)/t11-,12-,13-/m0/s1.
What are the key properties of (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
(1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is sourced from PubChem (CID 154567785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).