benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate

C38H43F3N8O5 — CID 123235002

IUPACbenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H43F3N8O5/c1-37(2,3)54-36(52)44-27-18-26(38(39,40)41)21-49(22-27)32-11-12-43-20-31(32)46-34(50)33-30(47-35(51)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)45-33)48-15-13-42-14-16-48/h4-12,17,19-20,26-27,42H,13-16,18,21-23H2,1-3H3,(H,44,52)(H,46,50)(H,47,51)
InChIKeyMREKCGJZESCXGV-UHFFFAOYSA-N
MW748.81 g/mol
LogP6.32
Rot. Bonds8

About benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate

benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate (PubChem CID 123235002) has the molecular formula C38H43F3N8O5 and a molecular weight of 748.81 g/mol. Its IUPAC name is benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
PubChem CID123235002
Molecular FormulaC38H43F3N8O5
Molecular Weight748.81 g/mol
Exact Mass748.33
IUPAC Namebenzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H43F3N8O5/c1-37(2,3)54-36(52)44-27-18-26(38(39,40)41)21-49(22-27)32-11-12-43-20-31(32)46-34(50)33-30(47-35(51)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)45-33)48-15-13-42-14-16-48/h4-12,17,19-20,26-27,42H,13-16,18,21-23H2,1-3H3,(H,44,52)(H,46,50)(H,47,51)
InChIKeyMREKCGJZESCXGV-UHFFFAOYSA-N
XLogP6.32
TPSA150.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(quinolin-5-ylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 162647989
tert-butyl N-[(1S)-4-(3-{[(benzyloxy)carbonyl]amino}pyrrolidin-1-yl)-1-{[(1R)-1-[(quinolin-3-yl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl}butyl]carbamate
CID 59366875
[Amino-[4-[5-(2-anilinoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 68379489
[[4-[5-(2-Acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]-aminomethyl] 2,2,2-trifluoroacetate
CID 68379545
[Amino-[4-[3-phenyl-5-(pyridin-2-ylmethylcarbamoyl)-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 68379610
Benzyl [(3S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-6-fluoro-7-vinylquinolin-2-yl)carbonyl]amino}pyridin-4-yl)piperidin-3-yl]carbamate
CID 86726866
benzyl {2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726901
Benzyl {2-[({4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726902
3-Amino-N-{4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}-7-morpholin-4-ylquinoline-2-carboxamide
CID 86726903
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(4-methylpiperazin-1-yl)quinolin-3-yl]carbamate
CID 86726907
3-Amino-N-{4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
CID 86726908
Benzyl {7-bromo-2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]quinolin-3-yl}carbamate
CID 86726911

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate (CID 123235002) is benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNCC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?
The InChIKey is MREKCGJZESCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O5/c1-37(2,3)54-36(52)44-27-18-26(38(39,40)41)21-49(22-27)32-11-12-43-20-31(32)46-34(50)33-30(47-35(51)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)45-33)48-15-13-42-14-16-48/h4-12,17,19-20,26-27,42H,13-16,18,21-23H2,1-3H3,(H,44,52)(H,46,50)(H,47,51).
What are the key properties of benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate?
benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate has a molecular weight of 748.81 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate is sourced from PubChem (CID 123235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).