N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine

C31H35F3N6S — CID 58834392

IUPACN-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(NCCCn4ccnc4)CC3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C31H35F3N6S/c1-22(2)25-6-3-4-7-28(25)41-29-9-8-23(18-26(29)31(32,33)34)27-19-30(38-20-37-27)40-15-10-24(11-16-40)36-12-5-14-39-17-13-35-21-39/h3-4,6-9,13,17-22,24,36H,5,10-12,14-16H2,1-2H3
InChIKeyZGLDFWBHYKIGKQ-UHFFFAOYSA-N
MW580.72 g/mol
LogP7.28
Rot. Bonds10

About N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine

N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine (PubChem CID 58834392) has the molecular formula C31H35F3N6S and a molecular weight of 580.72 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine
PubChem CID58834392
Molecular FormulaC31H35F3N6S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(NCCCn4ccnc4)CC3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C31H35F3N6S/c1-22(2)25-6-3-4-7-28(25)41-29-9-8-23(18-26(29)31(32,33)34)27-19-30(38-20-37-27)40-15-10-24(11-16-40)36-12-5-14-39-17-13-35-21-39/h3-4,6-9,13,17-22,24,36H,5,10-12,14-16H2,1-2H3
InChIKeyZGLDFWBHYKIGKQ-UHFFFAOYSA-N
XLogP7.28
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine (CID 58834392) is N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine is CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCC(NCCCn4ccnc4)CC3)ncn2)cc1C(F)(F)F.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is ZGLDFWBHYKIGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6S/c1-22(2)25-6-3-4-7-28(25)41-29-9-8-23(18-26(29)31(32,33)34)27-19-30(38-20-37-27)40-15-10-24(11-16-40)36-12-5-14-39-17-13-35-21-39/h3-4,6-9,13,17-22,24,36H,5,10-12,14-16H2,1-2H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine?
N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 580.72 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 58834392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).