N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)

C38H42F10N4O7 — CID 11600382

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4ccc(CC5CCNCC5)cc4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39FN4O.3C2HF3O2/c1-23-21-37(16-15-35-23)22-27-3-2-4-29(18-27)30-19-26(7-10-31(30)33)20-36-32(38)28-8-5-24(6-9-28)17-25-11-13-34-14-12-25;3*3-2(4,5)1(6)7/h2-10,18-19,23,25,34-35H,11-17,20-22H2,1H3,(H,36,38);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeySPEBPEVTAWZZID-AQUVTFJZSA-N
MW856.75 g/mol
LogP6.66
Rot. Bonds8

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11600382) has the molecular formula C38H42F10N4O7 and a molecular weight of 856.75 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID11600382
Molecular FormulaC38H42F10N4O7
Molecular Weight856.75 g/mol
Exact Mass856.29
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4ccc(CC5CCNCC5)cc4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39FN4O.3C2HF3O2/c1-23-21-37(16-15-35-23)22-27-3-2-4-29(18-27)30-19-26(7-10-31(30)33)20-36-32(38)28-8-5-24(6-9-28)17-25-11-13-34-14-12-25;3*3-2(4,5)1(6)7/h2-10,18-19,23,25,34-35H,11-17,20-22H2,1H3,(H,36,38);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeySPEBPEVTAWZZID-AQUVTFJZSA-N
XLogP6.66
TPSA168.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.75
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid) (CID 11600382) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4ccc(CC5CCNCC5)cc4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SPEBPEVTAWZZID-AQUVTFJZSA-N. The full InChI is InChI=1S/C32H39FN4O.3C2HF3O2/c1-23-21-37(16-15-35-23)22-27-3-2-4-29(18-27)30-19-26(7-10-31(30)33)20-36-32(38)28-8-5-24(6-9-28)17-25-11-13-34-14-12-25;3*3-2(4,5)1(6)7/h2-10,18-19,23,25,34-35H,11-17,20-22H2,1H3,(H,36,38);3*(H,6,7)/t23-;;;/m0.../s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 856.75 g/mol, XLogP of 6.66, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11600382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).