[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C24H36F3N5O4 — CID 11677953

IUPAC[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOCCC1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@H](NC2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H36F3N5O4/c1-34-14-7-23(6-3-17(15-23)29-18-5-13-36-16-19(18)35-2)21(33)31-9-11-32(12-10-31)22-28-8-4-20(30-22)24(25,26)27/h4,8,17-19,29H,3,5-7,9-16H2,1-2H3/t17-,18?,19+,23?/m0/s1
InChIKeyGENAOWMISKPQMR-NUXKCHKQSA-N
MW515.58 g/mol
LogP2.11
Rot. Bonds8

About [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11677953) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11677953
Molecular FormulaC24H36F3N5O4
Molecular Weight515.58 g/mol
Exact Mass515.27
IUPAC Name[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOCCC1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@H](NC2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H36F3N5O4/c1-34-14-7-23(6-3-17(15-23)29-18-5-13-36-16-19(18)35-2)21(33)31-9-11-32(12-10-31)22-28-8-4-20(30-22)24(25,26)27/h4,8,17-19,29H,3,5-7,9-16H2,1-2H3/t17-,18?,19+,23?/m0/s1
InChIKeyGENAOWMISKPQMR-NUXKCHKQSA-N
XLogP2.11
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-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 [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11677953) is [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is COCCC1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@H](NC2CCOC[C@H]2OC)C1.
What is the InChIKey of [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GENAOWMISKPQMR-NUXKCHKQSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-34-14-7-23(6-3-17(15-23)29-18-5-13-36-16-19(18)35-2)21(33)31-9-11-32(12-10-31)22-28-8-4-20(30-22)24(25,26)27/h4,8,17-19,29H,3,5-7,9-16H2,1-2H3/t17-,18?,19+,23?/m0/s1.
What are the key properties of [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 515.58 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methoxyethyl)-3-[[(3S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11677953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).