N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine

C27H27F3N6 — CID 10323382

IUPACN-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C27H27F3N6/c1-17(18-6-3-2-4-7-18)33-26-32-15-12-22(34-26)24-23(20-8-5-9-21(16-20)27(28,29)30)35-25(36-24)19-10-13-31-14-11-19/h2-9,12,15-17,19,31H,10-11,13-14H2,1H3,(H,35,36)(H,32,33,34)/t17-/m0/s1
InChIKeyPTPMBQNCXYRTGN-KRWDZBQOSA-N
MW492.55 g/mol
LogP6.19
Rot. Bonds6

About N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine

N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 10323382) has the molecular formula C27H27F3N6 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID10323382
Molecular FormulaC27H27F3N6
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C27H27F3N6/c1-17(18-6-3-2-4-7-18)33-26-32-15-12-22(34-26)24-23(20-8-5-9-21(16-20)27(28,29)30)35-25(36-24)19-10-13-31-14-11-19/h2-9,12,15-17,19,31H,10-11,13-14H2,1H3,(H,35,36)(H,32,33,34)/t17-/m0/s1
InChIKeyPTPMBQNCXYRTGN-KRWDZBQOSA-N
XLogP6.19
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine (CID 10323382) is N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is PTPMBQNCXYRTGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27F3N6/c1-17(18-6-3-2-4-7-18)33-26-32-15-12-22(34-26)24-23(20-8-5-9-21(16-20)27(28,29)30)35-25(36-24)19-10-13-31-14-11-19/h2-9,12,15-17,19,31H,10-11,13-14H2,1H3,(H,35,36)(H,32,33,34)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 492.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 10323382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).