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

C25H36F3N5O3 — CID 11584332

IUPAC[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C2CCOC2)C1
InChIInChI=1S/C25H36F3N5O3/c1-17-15-35-13-5-20(17)30-19-2-6-24(14-19,18-4-12-36-16-18)22(34)32-8-10-33(11-9-32)23-29-7-3-21(31-23)25(26,27)28/h3,7,17-20,30H,2,4-6,8-16H2,1H3/t17?,18?,19-,20?,24+/m1/s1
InChIKeyIYAPLQFFXFUGCM-ZFOFQZEUSA-N
MW511.59 g/mol
LogP2.73
Rot. Bonds5

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

[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11584332) has the molecular formula C25H36F3N5O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11584332
Molecular FormulaC25H36F3N5O3
Molecular Weight511.59 g/mol
Exact Mass511.28
IUPAC Name[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C2CCOC2)C1
InChIInChI=1S/C25H36F3N5O3/c1-17-15-35-13-5-20(17)30-19-2-6-24(14-19,18-4-12-36-16-18)22(34)32-8-10-33(11-9-32)23-29-7-3-21(31-23)25(26,27)28/h3,7,17-20,30H,2,4-6,8-16H2,1H3/t17?,18?,19-,20?,24+/m1/s1
InChIKeyIYAPLQFFXFUGCM-ZFOFQZEUSA-N
XLogP2.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)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)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11584332) is [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC1COCCC1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C2CCOC2)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is IYAPLQFFXFUGCM-ZFOFQZEUSA-N. The full InChI is InChI=1S/C25H36F3N5O3/c1-17-15-35-13-5-20(17)30-19-2-6-24(14-19,18-4-12-36-16-18)22(34)32-8-10-33(11-9-32)23-29-7-3-21(31-23)25(26,27)28/h3,7,17-20,30H,2,4-6,8-16H2,1H3/t17?,18?,19-,20?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 511.59 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methyloxan-4-yl)amino]-1-(oxolan-3-yl)cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11584332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).