tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate

C30H37F2N5O3 — CID 118397048

IUPACtert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(C(=O)N4CCN(Cc5ccc(C(F)F)cc5)CC4)[nH]c3c2)CC1
InChIInChI=1S/C30H37F2N5O3/c1-30(2,3)40-29(39)37-12-10-21(11-13-37)23-8-9-24-25(18-23)34-27(33-24)28(38)36-16-14-35(15-17-36)19-20-4-6-22(7-5-20)26(31)32/h4-9,18,21,26H,10-17,19H2,1-3H3,(H,33,34)
InChIKeyWMSACAICZCDKAA-UHFFFAOYSA-N
MW553.65 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 118397048) has the molecular formula C30H37F2N5O3 and a molecular weight of 553.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID118397048
Molecular FormulaC30H37F2N5O3
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Nametert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3nc(C(=O)N4CCN(Cc5ccc(C(F)F)cc5)CC4)[nH]c3c2)CC1
InChIInChI=1S/C30H37F2N5O3/c1-30(2,3)40-29(39)37-12-10-21(11-13-37)23-8-9-24-25(18-23)34-27(33-24)28(38)36-16-14-35(15-17-36)19-20-4-6-22(7-5-20)26(31)32/h4-9,18,21,26H,10-17,19H2,1-3H3,(H,33,34)
InChIKeyWMSACAICZCDKAA-UHFFFAOYSA-N
XLogP5.57
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate 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

ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
[4-[(4-cyclopropylphenyl)methyl]piperazin-1-yl]-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone
CID 118397054
tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate
CID 118391385
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate
CID 118391388
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
(6-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118391340
[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118397079
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
CID 67465738
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 163265449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate (CID 118397048) is tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3nc(C(=O)N4CCN(Cc5ccc(C(F)F)cc5)CC4)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is WMSACAICZCDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O3/c1-30(2,3)40-29(39)37-12-10-21(11-13-37)23-8-9-24-25(18-23)34-27(33-24)28(38)36-16-14-35(15-17-36)19-20-4-6-22(7-5-20)26(31)32/h4-9,18,21,26H,10-17,19H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118397048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).