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

C27H38F3N3O2 — CID 58585440

IUPAC[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C27H38F3N3O2/c1-4-19-17-35-14-9-23(19)32-22-5-10-26(16-22,18(2)3)25(34)33-12-7-20(8-13-33)24-15-21(6-11-31-24)27(28,29)30/h6-7,11,15,18-19,22-23,32H,4-5,8-10,12-14,16-17H2,1-3H3/t19?,22?,23?,26-/m0/s1
InChIKeyIGBWKYVDEPWRDJ-LTFFKKTDSA-N
MW493.61 g/mol
LogP5.32
Rot. Bonds6

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

[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 58585440) has the molecular formula C27H38F3N3O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID58585440
Molecular FormulaC27H38F3N3O2
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC Name[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C27H38F3N3O2/c1-4-19-17-35-14-9-23(19)32-22-5-10-26(16-22,18(2)3)25(34)33-12-7-20(8-13-33)24-15-21(6-11-31-24)27(28,29)30/h6-7,11,15,18-19,22-23,32H,4-5,8-10,12-14,16-17H2,1-3H3/t19?,22?,23?,26-/m0/s1
InChIKeyIGBWKYVDEPWRDJ-LTFFKKTDSA-N
XLogP5.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 58585440) is [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-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-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CCC1COCCC1NC1CC[C@@](C(=O)N2CC=C(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is IGBWKYVDEPWRDJ-LTFFKKTDSA-N. The full InChI is InChI=1S/C27H38F3N3O2/c1-4-19-17-35-14-9-23(19)32-22-5-10-26(16-22,18(2)3)25(34)33-12-7-20(8-13-33)24-15-21(6-11-31-24)27(28,29)30/h6-7,11,15,18-19,22-23,32H,4-5,8-10,12-14,16-17H2,1-3H3/t19?,22?,23?,26-/m0/s1.
What are the key properties of [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 493.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 58585440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).