N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide

C35H54FN5O3 — CID 10211053

IUPACN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESCC(C)C1CN2CCN1CC2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
InChIInChI=1S/C35H54FN5O3/c1-24(2)29-22-41-20-19-40(29)23-30(41)31(42)37-28(21-25-11-13-27(36)14-12-25)32(43)39-17-15-35(16-18-39,26-9-7-6-8-10-26)33(44)38-34(3,4)5/h11-14,24,26,28-30H,6-10,15-23H2,1-5H3,(H,37,42)(H,38,44)/t28-,29?,30?/m1/s1
InChIKeyBEVOCCFPOBTCEE-AYMNYOFFSA-N
MW611.85 g/mol
LogP3.98
Rot. Bonds8

About N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide

N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 10211053) has the molecular formula C35H54FN5O3 and a molecular weight of 611.85 g/mol. Its IUPAC name is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
PubChem CID10211053
Molecular FormulaC35H54FN5O3
Molecular Weight611.85 g/mol
Exact Mass611.42
IUPAC NameN-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESCC(C)C1CN2CCN1CC2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1
InChIInChI=1S/C35H54FN5O3/c1-24(2)29-22-41-20-19-40(29)23-30(41)31(42)37-28(21-25-11-13-27(36)14-12-25)32(43)39-17-15-35(16-18-39,26-9-7-6-8-10-26)33(44)38-34(3,4)5/h11-14,24,26,28-30H,6-10,15-23H2,1-5H3,(H,37,42)(H,38,44)/t28-,29?,30?/m1/s1
InChIKeyBEVOCCFPOBTCEE-AYMNYOFFSA-N
XLogP3.98
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide 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

ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
CID 59914012
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10211121
(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
CID 71054159
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 21061068
CID 142117260
CID 142117260
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide (CID 10211053) is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide is CC(C)C1CN2CCN1CC2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is BEVOCCFPOBTCEE-AYMNYOFFSA-N. The full InChI is InChI=1S/C35H54FN5O3/c1-24(2)29-22-41-20-19-40(29)23-30(41)31(42)37-28(21-25-11-13-27(36)14-12-25)32(43)39-17-15-35(16-18-39,26-9-7-6-8-10-26)33(44)38-34(3,4)5/h11-14,24,26,28-30H,6-10,15-23H2,1-5H3,(H,37,42)(H,38,44)/t28-,29?,30?/m1/s1.
What are the key properties of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide?
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 611.85 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 10211053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).