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

C23H34F3N5O3 — CID 11712812

IUPAC[(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC2CCOCC2C)C1
InChIInChI=1S/C23H34F3N5O3/c1-16-14-34-12-5-18(16)28-17-3-6-22(13-17,15-33-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16?,17-,18?,22+/m1/s1
InChIKeyCYCBMFNUZPDUGD-GTHNMYFUSA-N
MW485.55 g/mol
LogP2.34
Rot. Bonds6

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

[(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11712812) has the molecular formula C23H34F3N5O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11712812
Molecular FormulaC23H34F3N5O3
Molecular Weight485.55 g/mol
Exact Mass485.26
IUPAC Name[(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](NC2CCOCC2C)C1
InChIInChI=1S/C23H34F3N5O3/c1-16-14-34-12-5-18(16)28-17-3-6-22(13-17,15-33-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16?,17-,18?,22+/m1/s1
InChIKeyCYCBMFNUZPDUGD-GTHNMYFUSA-N
XLogP2.34
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[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)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11712812) is [(1S,3R)-1-(methoxymethyl)-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-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is COC[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-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is CYCBMFNUZPDUGD-GTHNMYFUSA-N. The full InChI is InChI=1S/C23H34F3N5O3/c1-16-14-34-12-5-18(16)28-17-3-6-22(13-17,15-33-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16?,17-,18?,22+/m1/s1.
What are the key properties of [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 485.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(methoxymethyl)-3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11712812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).