[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C23H33F3N4O2 — CID 74072655

IUPAC[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)C1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCOC2)C1
InChIInChI=1S/C23H33F3N4O2/c1-16(2)22(6-3-18(14-22)28-19-5-12-32-15-19)21(31)30-10-8-29(9-11-30)20-13-17(4-7-27-20)23(24,25)26/h4,7,13,16,18-19,28H,3,5-6,8-12,14-15H2,1-2H3
InChIKeySMRQREQRFLMCTQ-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.32
Rot. Bonds5

About [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 74072655) has the molecular formula C23H33F3N4O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID74072655
Molecular FormulaC23H33F3N4O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC Name[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)C1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCOC2)C1
InChIInChI=1S/C23H33F3N4O2/c1-16(2)22(6-3-18(14-22)28-19-5-12-32-15-19)21(31)30-10-8-29(9-11-30)20-13-17(4-7-27-20)23(24,25)26/h4,7,13,16,18-19,28H,3,5-6,8-12,14-15H2,1-2H3
InChIKeySMRQREQRFLMCTQ-UHFFFAOYSA-N
XLogP3.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 74072655) is [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)C1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCOC2)C1.
What is the InChIKey of [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is SMRQREQRFLMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4O2/c1-16(2)22(6-3-18(14-22)28-19-5-12-32-15-19)21(31)30-10-8-29(9-11-30)20-13-17(4-7-27-20)23(24,25)26/h4,7,13,16,18-19,28H,3,5-6,8-12,14-15H2,1-2H3.
What are the key properties of [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 454.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 74072655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).