tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

C34H41F7N4O4 — CID 87317701

IUPACtert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N(C)C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H41F7N4O4/c1-32(2,3)49-31(48)43(5)25-13-9-21(10-14-25)29(46)45-18-27(20-7-11-24(35)12-8-20)28(19-45)44(6)30(47)42(4)26-16-22(33(36,37)38)15-23(17-26)34(39,40)41/h7-8,11-12,15-17,21,25,27-28H,9-10,13-14,18-19H2,1-6H3/t21?,25?,27-,28+/m0/s1
InChIKeySPOADPHPRZHMQD-QBLRVQJVSA-N
MW702.71 g/mol
LogP7.77
Rot. Bonds5

About tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (PubChem CID 87317701) has the molecular formula C34H41F7N4O4 and a molecular weight of 702.71 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
PubChem CID87317701
Molecular FormulaC34H41F7N4O4
Molecular Weight702.71 g/mol
Exact Mass702.30
IUPAC Nametert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N(C)C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H41F7N4O4/c1-32(2,3)49-31(48)43(5)25-13-9-21(10-14-25)29(46)45-18-27(20-7-11-24(35)12-8-20)28(19-45)44(6)30(47)42(4)26-16-22(33(36,37)38)15-23(17-26)34(39,40)41/h7-8,11-12,15-17,21,25,27-28H,9-10,13-14,18-19H2,1-6H3/t21?,25?,27-,28+/m0/s1
InChIKeySPOADPHPRZHMQD-QBLRVQJVSA-N
XLogP7.77
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.71
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123244021
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-[[ethyl(methyl)carbamoyl]amino]cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123699565
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123477714
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
CID 169284012
1-[1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 123192329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655688
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate (CID 87317701) is tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(N(C)C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is SPOADPHPRZHMQD-QBLRVQJVSA-N. The full InChI is InChI=1S/C34H41F7N4O4/c1-32(2,3)49-31(48)43(5)25-13-9-21(10-14-25)29(46)45-18-27(20-7-11-24(35)12-8-20)28(19-45)44(6)30(47)42(4)26-16-22(33(36,37)38)15-23(17-26)34(39,40)41/h7-8,11-12,15-17,21,25,27-28H,9-10,13-14,18-19H2,1-6H3/t21?,25?,27-,28+/m0/s1.
What are the key properties of tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 702.71 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 87317701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).