[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C24H22F4N4O — CID 163385741

IUPAC[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H22F4N4O/c1-16(17-4-6-18(7-5-17)24(26,27)28)23(25)9-13-32(14-10-23)22(33)19-3-2-11-30-21(19)20-8-12-29-15-31-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeySBIDIROWXOJOQC-INIZCTEOSA-N
MW458.46 g/mol
LogP5.31
Rot. Bonds4

About [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385741) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385741
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C24H22F4N4O/c1-16(17-4-6-18(7-5-17)24(26,27)28)23(25)9-13-32(14-10-23)22(33)19-3-2-11-30-21(19)20-8-12-29-15-31-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeySBIDIROWXOJOQC-INIZCTEOSA-N
XLogP5.31
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385741) is [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is C[C@@H](c1ccc(C(F)(F)F)cc1)C1(F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is SBIDIROWXOJOQC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F4N4O/c1-16(17-4-6-18(7-5-17)24(26,27)28)23(25)9-13-32(14-10-23)22(33)19-3-2-11-30-21(19)20-8-12-29-15-31-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 458.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).