N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide

C31H37F3N4O — CID 158088194

About N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide

N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide (PubChem CID 158088194) has the molecular formula C31H37F3N4O and a molecular weight of 538.66 g/mol. Its IUPAC name is N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide
• PubChem CID: 158088194
• Molecular Formula: C31H37F3N4O
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.29
• IUPAC Name: N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide
• SMILES: CC(C)NC(=O)C1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/C31H37F3N4O/c1-22(2)36-29(39)28-21-37(17-18-38(28)20-24-13-15-35-16-14-24)19-23-5-7-25(8-6-23)26-9-11-27(12-10-26)30(3,4)31(32,33)34/h5-16,22,28H,17-21H2,1-4H3,(H,36,39)
• InChIKey: ALZAUMQRQRRZPW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide?

The IUPAC name of N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide (CID 158088194) is N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide.

What is the SMILES notation for N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide?

The canonical SMILES for N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide is CC(C)NC(=O)C1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

What is the InChIKey of N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide?

The InChIKey is ALZAUMQRQRRZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O/c1-22(2)36-29(39)28-21-37(17-18-38(28)20-24-13-15-35-16-14-24)19-23-5-7-25(8-6-23)26-9-11-27(12-10-26)30(3,4)31(32,33)34/h5-16,22,28H,17-21H2,1-4H3,(H,36,39).

What are the key properties of N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide?

N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 158088194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).