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

C34H38F8N4O3 — CID 10032673

IUPAC[(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=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
InChIInChI=1S/C34H38F8N4O3/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/h1-2,14-17,22,26-28H,3-13,18-20H2/t22?,26-,27+,28+/m0/s1
InChIKeyZQOKMRHEWYBVEB-UNPASVTESA-N
MW702.69 g/mol
LogP5.47
Rot. Bonds6

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

[(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 10032673) has the molecular formula C34H38F8N4O3 and a molecular weight of 702.69 g/mol. Its IUPAC name is [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID10032673
Molecular FormulaC34H38F8N4O3
Molecular Weight702.69 g/mol
Exact Mass702.28
IUPAC Name[(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=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
InChIInChI=1S/C34H38F8N4O3/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/h1-2,14-17,22,26-28H,3-13,18-20H2/t22?,26-,27+,28+/m0/s1
InChIKeyZQOKMRHEWYBVEB-UNPASVTESA-N
XLogP5.47
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 10032673) is [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-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 [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is ZQOKMRHEWYBVEB-UNPASVTESA-N. The full InChI is InChI=1S/C34H38F8N4O3/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/h1-2,14-17,22,26-28H,3-13,18-20H2/t22?,26-,27+,28+/m0/s1.
What are the key properties of [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 702.69 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 10032673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).