ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide

C30H38F3N5O — CID 144572148

IUPACethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
SMILESCC.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C2H6/c1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;1-2/h3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-2H3
InChIKeyWXARTCYTNQMXIY-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.50
Rot. Bonds9

About ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide

ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide (PubChem CID 144572148) has the molecular formula C30H38F3N5O and a molecular weight of 541.66 g/mol. Its IUPAC name is ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide.

Molecular Properties

Compound Nameethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
PubChem CID144572148
Molecular FormulaC30H38F3N5O
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Nameethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
SMILESCC.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C2H6/c1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;1-2/h3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-2H3
InChIKeyWXARTCYTNQMXIY-UHFFFAOYSA-N
XLogP6.50
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide?
The IUPAC name of ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide (CID 144572148) is ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide.
What is the SMILES notation for ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide?
The canonical SMILES for ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide is CC.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide?
The InChIKey is WXARTCYTNQMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O.C2H6/c1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;1-2/h3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-2H3.
What are the key properties of ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide?
ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide has a molecular weight of 541.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide is sourced from PubChem (CID 144572148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).