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

C25H37F3N4O2 — CID 73068008

IUPAC[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1NC1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O2/c1-17(2)24(7-4-20(15-24)30-21-6-13-34-16-18(21)3)23(33)32-11-9-31(10-12-32)22-14-19(5-8-29-22)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3
InChIKeyIBCFPOFWOARYOM-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.96
Rot. Bonds5

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

[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 73068008) has the molecular formula C25H37F3N4O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID73068008
Molecular FormulaC25H37F3N4O2
Molecular Weight482.59 g/mol
Exact Mass482.29
IUPAC Name[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1COCCC1NC1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O2/c1-17(2)24(7-4-20(15-24)30-21-6-13-34-16-18(21)3)23(33)32-11-9-31(10-12-32)22-14-19(5-8-29-22)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3
InChIKeyIBCFPOFWOARYOM-UHFFFAOYSA-N
XLogP3.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 73068008) is [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1COCCC1NC1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1.
What is the InChIKey of [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is IBCFPOFWOARYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O2/c1-17(2)24(7-4-20(15-24)30-21-6-13-34-16-18(21)3)23(33)32-11-9-31(10-12-32)22-14-19(5-8-29-22)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3.
What are the key properties of [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 73068008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).