[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid

C14H16F3N3O2 — CID 67400916

IUPAC[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)9-2-4-12(18-5-9)20-6-8-1-3-11(10(8)7-20)19-13(21)22/h2,4-5,8,10-11,19H,1,3,6-7H2,(H,21,22)/t8-,10+,11+/m1/s1
InChIKeyRZZMZXFQAQRPPD-MIMYLULJSA-N
MW315.30 g/mol
LogP2.58
Rot. Bonds2

About [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid

[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid (PubChem CID 67400916) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
PubChem CID67400916
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)9-2-4-12(18-5-9)20-6-8-1-3-11(10(8)7-20)19-13(21)22/h2,4-5,8,10-11,19H,1,3,6-7H2,(H,21,22)/t8-,10+,11+/m1/s1
InChIKeyRZZMZXFQAQRPPD-MIMYLULJSA-N
XLogP2.58
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid with MolForge

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66996871
propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate
CID 91465118
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
CID 154831085
(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
CID 123269993
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038
N-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxamide
CID 165434491
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The IUPAC name of [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid (CID 67400916) is [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid.
What is the SMILES notation for [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The canonical SMILES for [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid is O=C(O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21.
What is the InChIKey of [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
The InChIKey is RZZMZXFQAQRPPD-MIMYLULJSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)9-2-4-12(18-5-9)20-6-8-1-3-11(10(8)7-20)19-13(21)22/h2,4-5,8,10-11,19H,1,3,6-7H2,(H,21,22)/t8-,10+,11+/m1/s1.
What are the key properties of [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid?
[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid has a molecular weight of 315.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid is sourced from PubChem (CID 67400916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).