tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate

C33H35F2N3O4 — CID 135339607

IUPACtert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C33H35F2N3O4/c1-32(2,3)42-31(40)37-33(4)13-14-38(20-33)30(39)23-9-11-25(26-10-6-21(12-15-41-5)16-29(26)35)27(17-23)22-7-8-24(19-36)28(34)18-22/h6-11,16-18H,12-15,20H2,1-5H3,(H,37,40)/t33-/m0/s1
InChIKeyOMYHKPCMOGOBGR-XIFFEERXSA-N
MW575.66 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 135339607) has the molecular formula C33H35F2N3O4 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID135339607
Molecular FormulaC33H35F2N3O4
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Nametert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C33H35F2N3O4/c1-32(2,3)42-31(40)37-33(4)13-14-38(20-33)30(39)23-9-11-25(26-10-6-21(12-15-41-5)16-29(26)35)27(17-23)22-7-8-24(19-36)28(34)18-22/h6-11,16-18H,12-15,20H2,1-5H3,(H,37,40)/t33-/m0/s1
InChIKeyOMYHKPCMOGOBGR-XIFFEERXSA-N
XLogP6.49
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate (CID 135339607) is tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate is COCCc1ccc(-c2ccc(C(=O)N3CC[C@](C)(NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is OMYHKPCMOGOBGR-XIFFEERXSA-N. The full InChI is InChI=1S/C33H35F2N3O4/c1-32(2,3)42-31(40)37-33(4)13-14-38(20-33)30(39)23-9-11-25(26-10-6-21(12-15-41-5)16-29(26)35)27(17-23)22-7-8-24(19-36)28(34)18-22/h6-11,16-18H,12-15,20H2,1-5H3,(H,37,40)/t33-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 575.66 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135339607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).