cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C25H31F3N6O4 — CID 58428904

IUPACcyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O4/c26-25(27,28)21-20(38-23(31-21)33-10-4-1-5-11-33)22(35)30-17-8-9-19(29-16-17)32-12-14-34(15-13-32)24(36)37-18-6-2-3-7-18/h8-9,16,18H,1-7,10-15H2,(H,30,35)
InChIKeySKTIFMUHWKVAPT-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.53
Rot. Bonds5

About cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58428904) has the molecular formula C25H31F3N6O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58428904
Molecular FormulaC25H31F3N6O4
Molecular Weight536.56 g/mol
Exact Mass536.24
IUPAC Namecyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O4/c26-25(27,28)21-20(38-23(31-21)33-10-4-1-5-11-33)22(35)30-17-8-9-19(29-16-17)32-12-14-34(15-13-32)24(36)37-18-6-2-3-7-18/h8-9,16,18H,1-7,10-15H2,(H,30,35)
InChIKeySKTIFMUHWKVAPT-UHFFFAOYSA-N
XLogP4.53
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 58428904) is cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is O=C(Nc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SKTIFMUHWKVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O4/c26-25(27,28)21-20(38-23(31-21)33-10-4-1-5-11-33)22(35)30-17-8-9-19(29-16-17)32-12-14-34(15-13-32)24(36)37-18-6-2-3-7-18/h8-9,16,18H,1-7,10-15H2,(H,30,35).
What are the key properties of cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58428904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).