tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate

C27H37F4N3O5 — CID 131727927

IUPACtert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
SMILESC[C@@H](C1CCC(NC(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C27H37F4N3O5/c1-16(22(33-25(37)39-26(2,3)4)24(36)34-14-13-19(28)15-34)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)38-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,33,37)/t16-,17?,19-,20?,22-/m0/s1
InChIKeyNLZTXHNYIHNHSD-NYGYEXNXSA-N
MW559.60 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate (PubChem CID 131727927) has the molecular formula C27H37F4N3O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
PubChem CID131727927
Molecular FormulaC27H37F4N3O5
Molecular Weight559.60 g/mol
Exact Mass559.27
IUPAC Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
SMILESC[C@@H](C1CCC(NC(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C27H37F4N3O5/c1-16(22(33-25(37)39-26(2,3)4)24(36)34-14-13-19(28)15-34)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)38-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,33,37)/t16-,17?,19-,20?,22-/m0/s1
InChIKeyNLZTXHNYIHNHSD-NYGYEXNXSA-N
XLogP4.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate with MolForge

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Related Compounds

N-tert-butyl-N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate
CID 86618169
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509
tert-butyl N-[(E,2S,3S)-3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxohex-4-en-2-yl]carbamate
CID 69345864
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
N-[1-[1-(2-phenylbutanoyl)piperidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
CID 171684982
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate (CID 131727927) is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate is C[C@@H](C1CCC(NC(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate?
The InChIKey is NLZTXHNYIHNHSD-NYGYEXNXSA-N. The full InChI is InChI=1S/C27H37F4N3O5/c1-16(22(33-25(37)39-26(2,3)4)24(36)34-14-13-19(28)15-34)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)38-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,33,37)/t16-,17?,19-,20?,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate has a molecular weight of 559.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)benzoyl]amino]cyclohexyl]butan-2-yl]carbamate is sourced from PubChem (CID 131727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).