benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C40H44F3N7O5 — CID 86726924

IUPACbenzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCN1CC=C(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C40H44F3N7O5/c1-39(2,3)55-38(53)45-30-20-29(40(41,42)43)22-50(23-30)34-12-15-44-21-33(34)47-36(51)35-32(48-37(52)54-24-25-8-6-5-7-9-25)19-28-11-10-27(18-31(28)46-35)26-13-16-49(4)17-14-26/h5-13,15,18-19,21,29-30H,14,16-17,20,22-24H2,1-4H3,(H,45,53)(H,47,51)(H,48,52)/t29-,30+/m1/s1
InChIKeyBLQNPNWRUSXPAI-IHLOFXLRSA-N
MW759.83 g/mol
LogP7.63
Rot. Bonds8

About benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 86726924) has the molecular formula C40H44F3N7O5 and a molecular weight of 759.83 g/mol. Its IUPAC name is benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID86726924
Molecular FormulaC40H44F3N7O5
Molecular Weight759.83 g/mol
Exact Mass759.34
IUPAC Namebenzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCN1CC=C(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C40H44F3N7O5/c1-39(2,3)55-38(53)45-30-20-29(40(41,42)43)22-50(23-30)34-12-15-44-21-33(34)47-36(51)35-32(48-37(52)54-24-25-8-6-5-7-9-25)19-28-11-10-27(18-31(28)46-35)26-13-16-49(4)17-14-26/h5-13,15,18-19,21,29-30H,14,16-17,20,22-24H2,1-4H3,(H,45,53)(H,47,51)(H,48,52)/t29-,30+/m1/s1
InChIKeyBLQNPNWRUSXPAI-IHLOFXLRSA-N
XLogP7.63
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-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

Antrafenine
CID 68723
benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(quinolin-7-ylformamido)pentanamido]-4-oxopyrrolidin-1-yl}pentan-2-yl]carbamate
CID 10722309
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937628
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937653
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
N-[[1-methyl-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]indol-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 44279980
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
3-Quinolinecarboxylic acid, 4-((2-((dipropylamino)-1-methyl-2-oxoethyl)amino)-7-(trifluoromethyl)-, ethyl ester, (+-)-
CID 3080175
Piperazineethanol, 4-phenyl-, N-(7-trifluoromethyl-4-quinolyl)anthranilate, dihydrochloride
CID 3043657
2-(4-Phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3043658
Methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate
CID 90667591
1-Methyl-4-piperidinyl 2-[[7-(trifluoromethyl)quinolin-4-YL]amino]benzoate
CID 16205305

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 86726924) is benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-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-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is CN1CC=C(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1.
What is the InChIKey of benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is BLQNPNWRUSXPAI-IHLOFXLRSA-N. The full InChI is InChI=1S/C40H44F3N7O5/c1-39(2,3)55-38(53)45-30-20-29(40(41,42)43)22-50(23-30)34-12-15-44-21-33(34)47-36(51)35-32(48-37(52)54-24-25-8-6-5-7-9-25)19-28-11-10-27(18-31(28)46-35)26-13-16-49(4)17-14-26/h5-13,15,18-19,21,29-30H,14,16-17,20,22-24H2,1-4H3,(H,45,53)(H,47,51)(H,48,52)/t29-,30+/m1/s1.
What are the key properties of benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 759.83 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 86726924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).