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

C27H36F4N3O5- — CID 86618169

IUPACN-tert-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](C(=O)N1CC[C@H](F)C1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C27H37F4N3O5/c1-16(22(34(25(37)38)26(2,3)4)24(36)33-14-13-19(28)15-33)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)39-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,37,38)/p-1/t16-,17?,19-,20?,22-/m0/s1
InChIKeyWRNYTOLSLMPKNA-NYGYEXNXSA-M
MW558.59 g/mol
LogP3.89
Rot. Bonds7

About 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

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 (PubChem CID 86618169) has the molecular formula C27H36F4N3O5- and a molecular weight of 558.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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 CID86618169
Molecular FormulaC27H36F4N3O5-
Molecular Weight558.59 g/mol
Exact Mass558.26
IUPAC NameN-tert-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](C(=O)N1CC[C@H](F)C1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C27H37F4N3O5/c1-16(22(34(25(37)38)26(2,3)4)24(36)33-14-13-19(28)15-33)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)39-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,37,38)/p-1/t16-,17?,19-,20?,22-/m0/s1
InChIKeyWRNYTOLSLMPKNA-NYGYEXNXSA-M
XLogP3.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
N-[1-[1-(2-phenylbutanoyl)piperidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
CID 171684982
N-(azepan-3-yl)-4-(trifluoromethoxy)benzamide
CID 116629081
N-[(3R)-pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 126431501
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
4-[(4-tert-butylbenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822345
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 69095599
4-tert-butyl-N-[1-(2,2-dichloroacetyl)piperidin-4-yl]benzamide
CID 108561404
N-[1-(2-chloropropanoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 108562448
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C1CCC(NC(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@@H](C(=O)N1CC[C@H](F)C1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WRNYTOLSLMPKNA-NYGYEXNXSA-M. The full InChI is InChI=1S/C27H37F4N3O5/c1-16(22(34(25(37)38)26(2,3)4)24(36)33-14-13-19(28)15-33)17-5-9-20(10-6-17)32-23(35)18-7-11-21(12-8-18)39-27(29,30)31/h7-8,11-12,16-17,19-20,22H,5-6,9-10,13-15H2,1-4H3,(H,32,35)(H,37,38)/p-1/t16-,17?,19-,20?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 558.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86618169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).