[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C24H36F3N5O2 — CID 11641573

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
InChIInChI=1S/C24H36F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-19,30H,4-11,13-14H2,1-3H3/t17?,18-,19?,23+/m1/s1
InChIKeyFRYVYNNKNQWDFO-WNGXIMJUSA-N
MW483.58 g/mol
LogP3.35
Rot. Bonds5

About [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 11641573) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID11641573
Molecular FormulaC24H36F3N5O2
Molecular Weight483.58 g/mol
Exact Mass483.28
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
InChIInChI=1S/C24H36F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-19,30H,4-11,13-14H2,1-3H3/t17?,18-,19?,23+/m1/s1
InChIKeyFRYVYNNKNQWDFO-WNGXIMJUSA-N
XLogP3.35
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-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-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 11641573) is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FRYVYNNKNQWDFO-WNGXIMJUSA-N. The full InChI is InChI=1S/C24H36F3N5O2/c1-16(2)23(6-4-18(13-23)30-19-5-11-34-14-17(19)3)22(33)32-9-7-31(8-10-32)21-12-20(24(25,26)27)28-15-29-21/h12,15-19,30H,4-11,13-14H2,1-3H3/t17?,18-,19?,23+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 483.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11641573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).