[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C23H34F3N5O2 — CID 11619740

IUPAC[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC2CCOCC2C)C1
InChIInChI=1S/C23H34F3N5O2/c1-3-22(7-4-17(14-22)28-18-6-13-33-15-16(18)2)20(32)30-9-11-31(12-10-30)21-27-8-5-19(29-21)23(24,25)26/h5,8,16-18,28H,3-4,6-7,9-15H2,1-2H3/t16?,17-,18?,22+/m1/s1
InChIKeyBNBYKPINYCJXDS-GTHNMYFUSA-N
MW469.55 g/mol
LogP3.11
Rot. Bonds5

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

[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11619740) has the molecular formula C23H34F3N5O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11619740
Molecular FormulaC23H34F3N5O2
Molecular Weight469.55 g/mol
Exact Mass469.27
IUPAC Name[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC2CCOCC2C)C1
InChIInChI=1S/C23H34F3N5O2/c1-3-22(7-4-17(14-22)28-18-6-13-33-15-16(18)2)20(32)30-9-11-31(12-10-30)21-27-8-5-19(29-21)23(24,25)26/h5,8,16-18,28H,3-4,6-7,9-15H2,1-2H3/t16?,17-,18?,22+/m1/s1
InChIKeyBNBYKPINYCJXDS-GTHNMYFUSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11619740) is [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC2CCOCC2C)C1.
What is the InChIKey of [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BNBYKPINYCJXDS-GTHNMYFUSA-N. The full InChI is InChI=1S/C23H34F3N5O2/c1-3-22(7-4-17(14-22)28-18-6-13-33-15-16(18)2)20(32)30-9-11-31(12-10-30)21-27-8-5-19(29-21)23(24,25)26/h5,8,16-18,28H,3-4,6-7,9-15H2,1-2H3/t16?,17-,18?,22+/m1/s1.
What are the key properties of [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 469.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-ethyl-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11619740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).