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

C24H36F3N5O4 — CID 11634930

IUPAC[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC1COCC[C@H]1N[C@H]1CC[C@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C24H36F3N5O4/c1-22(2,34)23(7-4-16(14-23)29-17-6-13-36-15-18(17)35-3)20(33)31-9-11-32(12-10-31)21-28-8-5-19(30-21)24(25,26)27/h5,8,16-18,29,34H,4,6-7,9-15H2,1-3H3/t16-,17+,18?,23-/m0/s1
InChIKeyCCIGNPJXDNNSRO-XDGMMDTHSA-N
MW515.58 g/mol
LogP1.85
Rot. Bonds6

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

[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11634930) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11634930
Molecular FormulaC24H36F3N5O4
Molecular Weight515.58 g/mol
Exact Mass515.27
IUPAC Name[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC1COCC[C@H]1N[C@H]1CC[C@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C24H36F3N5O4/c1-22(2,34)23(7-4-16(14-23)29-17-6-13-36-15-18(17)35-3)20(33)31-9-11-32(12-10-31)21-28-8-5-19(30-21)24(25,26)27/h5,8,16-18,29,34H,4,6-7,9-15H2,1-3H3/t16-,17+,18?,23-/m0/s1
InChIKeyCCIGNPJXDNNSRO-XDGMMDTHSA-N
XLogP1.85
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-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 [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11634930) is [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is COC1COCC[C@H]1N[C@H]1CC[C@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)(C)O)C1.
What is the InChIKey of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is CCIGNPJXDNNSRO-XDGMMDTHSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-22(2,34)23(7-4-16(14-23)29-17-6-13-36-15-18(17)35-3)20(33)31-9-11-32(12-10-31)21-28-8-5-19(30-21)24(25,26)27/h5,8,16-18,29,34H,4,6-7,9-15H2,1-3H3/t16-,17+,18?,23-/m0/s1.
What are the key properties of [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-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 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11634930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).