N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine

C28H33F3N4 — CID 58199564

IUPACN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H33F3N4/c1-2-35(19-22-6-4-11-32-17-22)18-21-8-9-26(31)25(15-21)27-10-12-33-28(34-27)7-3-5-20-13-23(29)16-24(30)14-20/h8-10,12-16,22,32H,2-7,11,17-19H2,1H3/t22-/m0/s1
InChIKeySKVLSLILUHRWGA-QFIPXVFZSA-N
MW482.59 g/mol
LogP5.56
Rot. Bonds10

About N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine

N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (PubChem CID 58199564) has the molecular formula C28H33F3N4 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
PubChem CID58199564
Molecular FormulaC28H33F3N4
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H33F3N4/c1-2-35(19-22-6-4-11-32-17-22)18-21-8-9-26(31)25(15-21)27-10-12-33-28(34-27)7-3-5-20-13-23(29)16-24(30)14-20/h8-10,12-16,22,32H,2-7,11,17-19H2,1H3/t22-/m0/s1
InChIKeySKVLSLILUHRWGA-QFIPXVFZSA-N
XLogP5.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine (CID 58199564) is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is CCN(Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
The InChIKey is SKVLSLILUHRWGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33F3N4/c1-2-35(19-22-6-4-11-32-17-22)18-21-8-9-26(31)25(15-21)27-10-12-33-28(34-27)7-3-5-20-13-23(29)16-24(30)14-20/h8-10,12-16,22,32H,2-7,11,17-19H2,1H3/t22-/m0/s1.
What are the key properties of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine?
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine has a molecular weight of 482.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 58199564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).