4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide

C51H45F6N9O5 — CID 90891347

IUPAC4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide
SMILESO=C(NCC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccnc4)c(N4CCN(C(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)c3)nc2)CC1)c1ccccc1
InChIInChI=1S/C51H45F6N9O5/c52-50(53,54)36-25-33(26-37(29-36)51(55,56)57)27-45(67)65-21-19-64(20-22-65)44-28-35(12-14-41(44)49(71)61-38-9-6-16-58-30-38)42-15-13-39(31-59-42)62-48(70)40-10-4-5-11-43(40)63-17-23-66(24-18-63)46(68)32-60-47(69)34-7-2-1-3-8-34/h1-16,25-26,28-31H,17-24,27,32H2,(H,60,69)(H,61,71)(H,62,70)
InChIKeyXFPBHDVCEYYILP-UHFFFAOYSA-N
MW977.97 g/mol
LogP7.66
Rot. Bonds12

About 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide

4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide (PubChem CID 90891347) has the molecular formula C51H45F6N9O5 and a molecular weight of 977.97 g/mol. Its IUPAC name is 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide
PubChem CID90891347
Molecular FormulaC51H45F6N9O5
Molecular Weight977.97 g/mol
Exact Mass977.34
IUPAC Name4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide
SMILESO=C(NCC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccnc4)c(N4CCN(C(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)c3)nc2)CC1)c1ccccc1
InChIInChI=1S/C51H45F6N9O5/c52-50(53,54)36-25-33(26-37(29-36)51(55,56)57)27-45(67)65-21-19-64(20-22-65)44-28-35(12-14-41(44)49(71)61-38-9-6-16-58-30-38)42-15-13-39(31-59-42)62-48(70)40-10-4-5-11-43(40)63-17-23-66(24-18-63)46(68)32-60-47(69)34-7-2-1-3-8-34/h1-16,25-26,28-31H,17-24,27,32H2,(H,60,69)(H,61,71)(H,62,70)
InChIKeyXFPBHDVCEYYILP-UHFFFAOYSA-N
XLogP7.66
TPSA160.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.97
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide (CID 90891347) is 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide is O=C(NCC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccnc4)c(N4CCN(C(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)c3)nc2)CC1)c1ccccc1.
What is the InChIKey of 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide?
The InChIKey is XFPBHDVCEYYILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45F6N9O5/c52-50(53,54)36-25-33(26-37(29-36)51(55,56)57)27-45(67)65-21-19-64(20-22-65)44-28-35(12-14-41(44)49(71)61-38-9-6-16-58-30-38)42-15-13-39(31-59-42)62-48(70)40-10-4-5-11-43(40)63-17-23-66(24-18-63)46(68)32-60-47(69)34-7-2-1-3-8-34/h1-16,25-26,28-31H,17-24,27,32H2,(H,60,69)(H,61,71)(H,62,70).
What are the key properties of 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide?
4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide has a molecular weight of 977.97 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-[4-(2-benzamidoacetyl)piperazin-1-yl]benzoyl]amino]-2-pyridinyl]-2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 90891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).