4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide

C36H48F3N7O6 — CID 157466407

About 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide

4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide (PubChem CID 157466407) has the molecular formula C36H48F3N7O6 and a molecular weight of 731.82 g/mol. Its IUPAC name is 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide
• PubChem CID: 157466407
• Molecular Formula: C36H48F3N7O6
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.36
• IUPAC Name: 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide
• SMILES: N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCC(=O)NC(CO)(CO)CO)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C36H48F3N7O6/c37-36(38,39)34-42-30(20-31(43-34)46-17-3-6-28(46)29(50)7-1-4-25-9-11-27(21-40)12-10-25)45-18-14-26(15-19-45)5-2-8-32(51)41-16-13-33(52)44-35(22-47,23-48)24-49/h9-12,20,26,28,47-49H,1-8,13-19,22-24H2,(H,41,51)(H,44,52)/t28-/m0/s1
• InChIKey: SZAGEDBTMGQZCI-NDEPHWFRSA-N
• XLogP: 2.65
• TPSA: 192.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide?

The IUPAC name of 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide (CID 157466407) is 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide.

What is the SMILES notation for 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide?

The canonical SMILES for 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide is N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCC(=O)NC(CO)(CO)CO)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide?

The InChIKey is SZAGEDBTMGQZCI-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H48F3N7O6/c37-36(38,39)34-42-30(20-31(43-34)46-17-3-6-28(46)29(50)7-1-4-25-9-11-27(21-40)12-10-25)45-18-14-26(15-19-45)5-2-8-32(51)41-16-13-33(52)44-35(22-47,23-48)24-49/h9-12,20,26,28,47-49H,1-8,13-19,22-24H2,(H,41,51)(H,44,52)/t28-/m0/s1.

What are the key properties of 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide?

4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide has a molecular weight of 731.82 g/mol, XLogP of 2.65, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 157466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).