bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid

C48H48F6N8O7 — CID 146585985

IUPACbis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid
SMILESCn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C22H21F3N4O.C4H6O5/c2*1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;5-2(4(8)9)1-3(6)7/h2*2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2,5H,1H2,(H,6,7)(H,8,9)/t2*15-,21+;/m00./s1
InChIKeyVOJLTPUJEARXNE-BPTSXKLISA-N
MW962.95 g/mol
LogP5.67
Rot. Bonds11

About bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid

bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid (PubChem CID 146585985) has the molecular formula C48H48F6N8O7 and a molecular weight of 962.95 g/mol. Its IUPAC name is bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid.

Molecular Properties

Compound Namebis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid
PubChem CID146585985
Molecular FormulaC48H48F6N8O7
Molecular Weight962.95 g/mol
Exact Mass962.36
IUPAC Namebis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid
SMILESCn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C22H21F3N4O.C4H6O5/c2*1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;5-2(4(8)9)1-3(6)7/h2*2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2,5H,1H2,(H,6,7)(H,8,9)/t2*15-,21+;/m00./s1
InChIKeyVOJLTPUJEARXNE-BPTSXKLISA-N
XLogP5.67
TPSA212.73 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500962.95
LogP ≤ 55.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
CID 172720944
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164624412
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
2-fluoro-4-(4-fluorophenyl)-N-(3-methylpiperidin-4-yl)benzamide
CID 120555140
(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
CID 135274963
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098707
N-[4-(3,4-difluorophenyl)piperidin-3-yl]propane-1-sulfonamide;hydrochloride
CID 120724421
2,4-difluoro-N-[(3R,4R)-4-methylpiperidin-3-yl]benzamide
CID 95401781
4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride
CID 139666864
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 155545798

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid?
The IUPAC name of bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid (CID 146585985) is bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid.
What is the SMILES notation for bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid?
The canonical SMILES for bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid is Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid?
The InChIKey is VOJLTPUJEARXNE-BPTSXKLISA-N. The full InChI is InChI=1S/2C22H21F3N4O.C4H6O5/c2*1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;5-2(4(8)9)1-3(6)7/h2*2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2,5H,1H2,(H,6,7)(H,8,9)/t2*15-,21+;/m00./s1.
What are the key properties of bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid?
bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid has a molecular weight of 962.95 g/mol, XLogP of 5.67, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid is sourced from PubChem (CID 146585985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).