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

C27H37F3N2O2 — CID 11698632

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H37F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,8,15,18-19,23-24,31H,7,9-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1
InChIKeyBEIUSELUESEMBU-LOIYPAPISA-N
MW478.60 g/mol
LogP5.53
Rot. Bonds5

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

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 11698632) has the molecular formula C27H37F3N2O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID11698632
Molecular FormulaC27H37F3N2O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C27H37F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,8,15,18-19,23-24,31H,7,9-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1
InChIKeyBEIUSELUESEMBU-LOIYPAPISA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 11698632) is [(1S,3R)-3-[(3-methyloxan-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,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is BEIUSELUESEMBU-LOIYPAPISA-N. The full InChI is InChI=1S/C27H37F3N2O2/c1-18(2)26(11-7-23(16-26)31-24-10-14-34-17-19(24)3)25(33)32-12-8-20(9-13-32)21-5-4-6-22(15-21)27(28,29)30/h4-6,8,15,18-19,23-24,31H,7,9-14,16-17H2,1-3H3/t19?,23-,24?,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 478.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 11698632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).