benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C34H34BrF3N6O5 — CID 140647747

IUPACbenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H34BrF3N6O5/c1-33(2,3)49-32(47)40-24-14-22(34(36,37)38)17-44(18-24)28-11-12-39-16-27(28)42-30(45)29-26(13-21-9-10-23(35)15-25(21)41-29)43-31(46)48-19-20-7-5-4-6-8-20/h4-13,15-16,22,24H,14,17-19H2,1-3H3,(H,40,47)(H,42,45)(H,43,46)/t22-,24+/m0/s1
InChIKeyOKUWNJJGLCAACQ-LADGPHEKSA-N
MW743.58 g/mol
LogP7.68
Rot. Bonds7

About benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 140647747) has the molecular formula C34H34BrF3N6O5 and a molecular weight of 743.58 g/mol. Its IUPAC name is benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID140647747
Molecular FormulaC34H34BrF3N6O5
Molecular Weight743.58 g/mol
Exact Mass742.17
IUPAC Namebenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H34BrF3N6O5/c1-33(2,3)49-32(47)40-24-14-22(34(36,37)38)17-44(18-24)28-11-12-39-16-27(28)42-30(45)29-26(13-21-9-10-23(35)15-25(21)41-29)43-31(46)48-19-20-7-5-4-6-8-20/h4-13,15-16,22,24H,14,17-19H2,1-3H3,(H,40,47)(H,42,45)(H,43,46)/t22-,24+/m0/s1
InChIKeyOKUWNJJGLCAACQ-LADGPHEKSA-N
XLogP7.68
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.58
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate with MolForge

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Related Compounds

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
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
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
benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3,6-dihydro-2H-pyran-4-yl)quinolin-3-yl]carbamate
CID 86726912
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 86726924
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279655
[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279657
[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
CID 90279700
[(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90279839

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 140647747) is benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is OKUWNJJGLCAACQ-LADGPHEKSA-N. The full InChI is InChI=1S/C34H34BrF3N6O5/c1-33(2,3)49-32(47)40-24-14-22(34(36,37)38)17-44(18-24)28-11-12-39-16-27(28)42-30(45)29-26(13-21-9-10-23(35)15-25(21)41-29)43-31(46)48-19-20-7-5-4-6-8-20/h4-13,15-16,22,24H,14,17-19H2,1-3H3,(H,40,47)(H,42,45)(H,43,46)/t22-,24+/m0/s1.
What are the key properties of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 743.58 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 140647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).