[(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone

C34H34F8N4O3 — CID 91352982

About [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone

[(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone (PubChem CID 91352982) has the molecular formula C34H34F8N4O3 and a molecular weight of 698.66 g/mol. Its IUPAC name is [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone
• PubChem CID: 91352982
• Molecular Formula: C34H34F8N4O3
• Molecular Weight: 698.66 g/mol
• Exact Mass: 698.25
• IUPAC Name: [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone
• SMILES: O=C(c1ccoc1)N1CC[C@H](N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](Cc4ccc(F)c(F)c4)C3)CC2)C1
• InChI: InChI=1S/C34H34F8N4O3/c35-29-2-1-21(14-30(29)36)13-28-18-26(4-7-46(28)32(48)23-15-24(33(37,38)39)17-25(16-23)34(40,41)42)43-8-10-44(11-9-43)27-3-6-45(19-27)31(47)22-5-12-49-20-22/h1-2,5,12,14-17,20,26-28H,3-4,6-11,13,18-19H2/t26-,27+,28+/m1/s1
• InChIKey: AHFGLMULBIIYNC-PKTNWEFCSA-N
• XLogP: 6.34
• TPSA: 60.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone?

The IUPAC name of [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone (CID 91352982) is [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone.

What is the SMILES notation for [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone?

The canonical SMILES for [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CC[C@H](N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](Cc4ccc(F)c(F)c4)C3)CC2)C1.

What is the InChIKey of [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone?

The InChIKey is AHFGLMULBIIYNC-PKTNWEFCSA-N. The full InChI is InChI=1S/C34H34F8N4O3/c35-29-2-1-21(14-30(29)36)13-28-18-26(4-7-46(28)32(48)23-15-24(33(37,38)39)17-25(16-23)34(40,41)42)43-8-10-44(11-9-43)27-3-6-45(19-27)31(47)22-5-12-49-20-22/h1-2,5,12,14-17,20,26-28H,3-4,6-11,13,18-19H2/t26-,27+,28+/m1/s1.

What are the key properties of [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone?

[(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 698.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[(2S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 91352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).