N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine

C32H38Cl2F3N7O2 — CID 171498530

IUPACN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCC(NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(F)(F)F
InChIInChI=1S/C32H38Cl2F3N7O2/c1-21(32(35,36)37)38-15-22-2-4-42(5-3-22)18-23-10-29(24-12-25(33)14-26(34)13-24)41-30(11-23)46-28-16-39-31(40-17-28)44-8-6-43(7-9-44)27-19-45-20-27/h10-14,16-17,21-22,27,38H,2-9,15,18-20H2,1H3
InChIKeyLAGWFEAGVOTEKM-UHFFFAOYSA-N
MW680.60 g/mol
LogP5.91
Rot. Bonds10

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 171498530) has the molecular formula C32H38Cl2F3N7O2 and a molecular weight of 680.60 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine
PubChem CID171498530
Molecular FormulaC32H38Cl2F3N7O2
Molecular Weight680.60 g/mol
Exact Mass679.24
IUPAC NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCC(NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(F)(F)F
InChIInChI=1S/C32H38Cl2F3N7O2/c1-21(32(35,36)37)38-15-22-2-4-42(5-3-22)18-23-10-29(24-12-25(33)14-26(34)13-24)41-30(11-23)46-28-16-39-31(40-17-28)44-8-6-43(7-9-44)27-19-45-20-27/h10-14,16-17,21-22,27,38H,2-9,15,18-20H2,1H3
InChIKeyLAGWFEAGVOTEKM-UHFFFAOYSA-N
XLogP5.91
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine (CID 171498530) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine is CC(NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(F)(F)F.
What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is LAGWFEAGVOTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2F3N7O2/c1-21(32(35,36)37)38-15-22-2-4-42(5-3-22)18-23-10-29(24-12-25(33)14-26(34)13-24)41-30(11-23)46-28-16-39-31(40-17-28)44-8-6-43(7-9-44)27-19-45-20-27/h10-14,16-17,21-22,27,38H,2-9,15,18-20H2,1H3.
What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine?
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 680.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 171498530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).