benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate

C37H38F4N4O7 — CID 122503248

IUPACbenzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC[C@]3(C)NC(=O)OCc2ccccc2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C37H38F4N4O7/c1-22(46)19-51-28-14-11-25(17-29(28)50-3)33(47)43-21-36(49,37(39,40)41)30-18-27-32(31(44-30)24-9-12-26(38)13-10-24)42-16-15-35(27,2)45-34(48)52-20-23-7-5-4-6-8-23/h4-14,17-18,22,42,46,49H,15-16,19-21H2,1-3H3,(H,43,47)(H,45,48)/t22-,35+,36?/m1/s1
InChIKeyXJBQUZNFYDUITQ-BGRAPQGYSA-N
MW726.72 g/mol
LogP5.79
Rot. Bonds12

About benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate

benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate (PubChem CID 122503248) has the molecular formula C37H38F4N4O7 and a molecular weight of 726.72 g/mol. Its IUPAC name is benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate
PubChem CID122503248
Molecular FormulaC37H38F4N4O7
Molecular Weight726.72 g/mol
Exact Mass726.27
IUPAC Namebenzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC[C@]3(C)NC(=O)OCc2ccccc2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C37H38F4N4O7/c1-22(46)19-51-28-14-11-25(17-29(28)50-3)33(47)43-21-36(49,37(39,40)41)30-18-27-32(31(44-30)24-9-12-26(38)13-10-24)42-16-15-35(27,2)45-34(48)52-20-23-7-5-4-6-8-23/h4-14,17-18,22,42,46,49H,15-16,19-21H2,1-3H3,(H,43,47)(H,45,48)/t22-,35+,36?/m1/s1
InChIKeyXJBQUZNFYDUITQ-BGRAPQGYSA-N
XLogP5.79
TPSA151.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate with MolForge

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Related Compounds

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 122503157
N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122502953
N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502888
N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503025
N-[(2R)-2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503162
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 166688325
N-[2-[4-(1-amino-1-cyclopropylethyl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122521263
N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 139332020
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
CID 134323026
N-[2-[(3S)-3-amino-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323035
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 122521250

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate (CID 122503248) is benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC[C@]3(C)NC(=O)OCc2ccccc2)C(F)(F)F)ccc1OC[C@@H](C)O.
What is the InChIKey of benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate?
The InChIKey is XJBQUZNFYDUITQ-BGRAPQGYSA-N. The full InChI is InChI=1S/C37H38F4N4O7/c1-22(46)19-51-28-14-11-25(17-29(28)50-3)33(47)43-21-36(49,37(39,40)41)30-18-27-32(31(44-30)24-9-12-26(38)13-10-24)42-16-15-35(27,2)45-34(48)52-20-23-7-5-4-6-8-23/h4-14,17-18,22,42,46,49H,15-16,19-21H2,1-3H3,(H,43,47)(H,45,48)/t22-,35+,36?/m1/s1.
What are the key properties of benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate?
benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate has a molecular weight of 726.72 g/mol, XLogP of 5.79, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-8-(4-fluorophenyl)-4-methyl-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-2,3-dihydro-1H-1,7-naphthyridin-4-yl]carbamate is sourced from PubChem (CID 122503248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).