benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate

C39H49F2N3O3 — CID 58660098

IUPACbenzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C39H49F2N3O3/c1-7-36(42-38(46)47-24-27-11-9-8-10-12-27)32-20-26(3)25(2)19-31(32)28-15-17-43(18-16-28)37(45)34-23-44(39(4,5)6)22-33(34)30-14-13-29(40)21-35(30)41/h8-14,19-21,28,33-34,36H,7,15-18,22-24H2,1-6H3,(H,42,46)/t33-,34+,36-/m0/s1
InChIKeyYLCISPNRYGGNBQ-LFBNJJMOSA-N
MW645.84 g/mol
LogP8.18
Rot. Bonds8

About benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate

benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate (PubChem CID 58660098) has the molecular formula C39H49F2N3O3 and a molecular weight of 645.84 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate
PubChem CID58660098
Molecular FormulaC39H49F2N3O3
Molecular Weight645.84 g/mol
Exact Mass645.37
IUPAC Namebenzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C39H49F2N3O3/c1-7-36(42-38(46)47-24-27-11-9-8-10-12-27)32-20-26(3)25(2)19-31(32)28-15-17-43(18-16-28)37(45)34-23-44(39(4,5)6)22-33(34)30-14-13-29(40)21-35(30)41/h8-14,19-21,28,33-34,36H,7,15-18,22-24H2,1-6H3,(H,42,46)/t33-,34+,36-/m0/s1
InChIKeyYLCISPNRYGGNBQ-LFBNJJMOSA-N
XLogP8.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate (CID 58660098) is benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate is CC[C@H](NC(=O)OCc1ccccc1)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate?
The InChIKey is YLCISPNRYGGNBQ-LFBNJJMOSA-N. The full InChI is InChI=1S/C39H49F2N3O3/c1-7-36(42-38(46)47-24-27-11-9-8-10-12-27)32-20-26(3)25(2)19-31(32)28-15-17-43(18-16-28)37(45)34-23-44(39(4,5)6)22-33(34)30-14-13-29(40)21-35(30)41/h8-14,19-21,28,33-34,36H,7,15-18,22-24H2,1-6H3,(H,42,46)/t33-,34+,36-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate?
benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate has a molecular weight of 645.84 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propyl]carbamate is sourced from PubChem (CID 58660098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).