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

C25H38F3N5O2 — CID 11533359

IUPAC[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIInChI=1S/C25H38F3N5O2/c1-4-18-16-35-14-7-20(18)30-19-5-8-24(15-19,17(2)3)22(34)32-10-12-33(13-11-32)23-29-9-6-21(31-23)25(26,27)28/h6,9,17-20,30H,4-5,7-8,10-16H2,1-3H3/t18?,19-,20?,24+/m1/s1
InChIKeyAGAGRLHZHIOEEC-YZISKIKGSA-N
MW497.61 g/mol
LogP3.74
Rot. Bonds6

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

[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11533359) has the molecular formula C25H38F3N5O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11533359
Molecular FormulaC25H38F3N5O2
Molecular Weight497.61 g/mol
Exact Mass497.30
IUPAC Name[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIInChI=1S/C25H38F3N5O2/c1-4-18-16-35-14-7-20(18)30-19-5-8-24(15-19,17(2)3)22(34)32-10-12-33(13-11-32)23-29-9-6-21(31-23)25(26,27)28/h6,9,17-20,30H,4-5,7-8,10-16H2,1-3H3/t18?,19-,20?,24+/m1/s1
InChIKeyAGAGRLHZHIOEEC-YZISKIKGSA-N
XLogP3.74
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11533359) is [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is AGAGRLHZHIOEEC-YZISKIKGSA-N. The full InChI is InChI=1S/C25H38F3N5O2/c1-4-18-16-35-14-7-20(18)30-19-5-8-24(15-19,17(2)3)22(34)32-10-12-33(13-11-32)23-29-9-6-21(31-23)25(26,27)28/h6,9,17-20,30H,4-5,7-8,10-16H2,1-3H3/t18?,19-,20?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 497.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).