1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide

C30H32F6N4O2 — CID 134465470

IUPAC1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H32F6N4O2/c1-20(2)38-27(41)26-19-39(17-22-11-13-37-14-12-22)15-16-40(26)18-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(42,29(31,32)33)30(34,35)36/h3-14,20,26,42H,15-19H2,1-2H3,(H,38,41)
InChIKeyILHQHGSMSBCCOQ-UHFFFAOYSA-N
MW594.60 g/mol
LogP5.27
Rot. Bonds8

About 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide

1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide (PubChem CID 134465470) has the molecular formula C30H32F6N4O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide
PubChem CID134465470
Molecular FormulaC30H32F6N4O2
Molecular Weight594.60 g/mol
Exact Mass594.24
IUPAC Name1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H32F6N4O2/c1-20(2)38-27(41)26-19-39(17-22-11-13-37-14-12-22)15-16-40(26)18-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(42,29(31,32)33)30(34,35)36/h3-14,20,26,42H,15-19H2,1-2H3,(H,38,41)
InChIKeyILHQHGSMSBCCOQ-UHFFFAOYSA-N
XLogP5.27
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide (CID 134465470) is 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide is CC(C)NC(=O)C1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The InChIKey is ILHQHGSMSBCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O2/c1-20(2)38-27(41)26-19-39(17-22-11-13-37-14-12-22)15-16-40(26)18-21-3-5-23(6-4-21)24-7-9-25(10-8-24)28(42,29(31,32)33)30(34,35)36/h3-14,20,26,42H,15-19H2,1-2H3,(H,38,41).
What are the key properties of 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 134465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).