(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C15H17ClF3N3O — CID 98751332

IUPAC(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H17ClF3N3O/c16-10-6-9(15(17,18)19)7-21-14(10)22-11-4-2-1-3-8(11)5-12(22)13(20)23/h6-8,11-12H,1-5H2,(H2,20,23)/t8-,11-,12-/m0/s1
InChIKeyQLIPEHRCNJBFRF-UWJYBYFXSA-N
MW347.77 g/mol
LogP3.38
Rot. Bonds2

About (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98751332) has the molecular formula C15H17ClF3N3O and a molecular weight of 347.77 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98751332
Molecular FormulaC15H17ClF3N3O
Molecular Weight347.77 g/mol
Exact Mass347.10
IUPAC Name(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H17ClF3N3O/c16-10-6-9(15(17,18)19)7-21-14(10)22-11-4-2-1-3-8(11)5-12(22)13(20)23/h6-8,11-12H,1-5H2,(H2,20,23)/t8-,11-,12-/m0/s1
InChIKeyQLIPEHRCNJBFRF-UWJYBYFXSA-N
XLogP3.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98751332) is (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is QLIPEHRCNJBFRF-UWJYBYFXSA-N. The full InChI is InChI=1S/C15H17ClF3N3O/c16-10-6-9(15(17,18)19)7-21-14(10)22-11-4-2-1-3-8(11)5-12(22)13(20)23/h6-8,11-12H,1-5H2,(H2,20,23)/t8-,11-,12-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 347.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98751332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).