[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C28H39F3N2O2 — CID 58585446

IUPAC[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C28H39F3N2O2/c1-4-20-18-35-15-11-25(20)32-24-8-12-27(17-24,19(2)3)26(34)33-13-9-21(10-14-33)22-6-5-7-23(16-22)28(29,30)31/h5-7,9,16,19-20,24-25,32H,4,8,10-15,17-18H2,1-3H3/t20?,24?,25?,27-/m0/s1
InChIKeyVGLRQAAXXFWWAF-IEDGLGKZSA-N
MW492.63 g/mol
LogP5.92
Rot. Bonds6

About [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 58585446) has the molecular formula C28H39F3N2O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID58585446
Molecular FormulaC28H39F3N2O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C28H39F3N2O2/c1-4-20-18-35-15-11-25(20)32-24-8-12-27(17-24,19(2)3)26(34)33-13-9-21(10-14-33)22-6-5-7-23(16-22)28(29,30)31/h5-7,9,16,19-20,24-25,32H,4,8,10-15,17-18H2,1-3H3/t20?,24?,25?,27-/m0/s1
InChIKeyVGLRQAAXXFWWAF-IEDGLGKZSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 58585446) is [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VGLRQAAXXFWWAF-IEDGLGKZSA-N. The full InChI is InChI=1S/C28H39F3N2O2/c1-4-20-18-35-15-11-25(20)32-24-8-12-27(17-24,19(2)3)26(34)33-13-9-21(10-14-33)22-6-5-7-23(16-22)28(29,30)31/h5-7,9,16,19-20,24-25,32H,4,8,10-15,17-18H2,1-3H3/t20?,24?,25?,27-/m0/s1.
What are the key properties of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 492.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 58585446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).