[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate

C40H47F2N5O7 — CID 175841015

IUPAC[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(OC(=O)N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C40H47F2N5O7/c1-5-31-24-45(36(48)28-20-30(42)23-33(21-28)53-38(50)44-16-13-43-14-17-44)18-19-47(31)37(49)27-8-11-35(34(22-27)26-6-9-29(41)10-7-26)52-32-12-15-46(25-32)39(51)54-40(2,3)4/h6-11,20-23,31-32,43H,5,12-19,24-25H2,1-4H3/t31-,32-/m0/s1
InChIKeyGJIPAUJLJBMSMZ-ACHIHNKUSA-N
MW747.84 g/mol
LogP5.80
Rot. Bonds7

About [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate

[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate (PubChem CID 175841015) has the molecular formula C40H47F2N5O7 and a molecular weight of 747.84 g/mol. Its IUPAC name is [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
PubChem CID175841015
Molecular FormulaC40H47F2N5O7
Molecular Weight747.84 g/mol
Exact Mass747.34
IUPAC Name[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(OC(=O)N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C40H47F2N5O7/c1-5-31-24-45(36(48)28-20-30(42)23-33(21-28)53-38(50)44-16-13-43-14-17-44)18-19-47(31)37(49)27-8-11-35(34(22-27)26-6-9-29(41)10-7-26)52-32-12-15-46(25-32)39(51)54-40(2,3)4/h6-11,20-23,31-32,43H,5,12-19,24-25H2,1-4H3/t31-,32-/m0/s1
InChIKeyGJIPAUJLJBMSMZ-ACHIHNKUSA-N
XLogP5.80
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-methylpiperazine-1-carboxylate
CID 162446129
tert-butyl 4-[3-[1-[3-(3H-benzimidazol-5-yl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087171
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride
CID 175841056
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
CID 58817428
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate?
The IUPAC name of [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate (CID 175841015) is [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate.
What is the SMILES notation for [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate?
The canonical SMILES for [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate is CC[C@H]1CN(C(=O)c2cc(F)cc(OC(=O)N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate?
The InChIKey is GJIPAUJLJBMSMZ-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H47F2N5O7/c1-5-31-24-45(36(48)28-20-30(42)23-33(21-28)53-38(50)44-16-13-43-14-17-44)18-19-47(31)37(49)27-8-11-35(34(22-27)26-6-9-29(41)10-7-26)52-32-12-15-46(25-32)39(51)54-40(2,3)4/h6-11,20-23,31-32,43H,5,12-19,24-25H2,1-4H3/t31-,32-/m0/s1.
What are the key properties of [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate?
[3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate has a molecular weight of 747.84 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl] piperazine-1-carboxylate is sourced from PubChem (CID 175841015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).