N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide

C27H28F3N5O2 — CID 90655277

IUPACN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1
InChIInChI=1S/C27H28F3N5O2/c1-18-3-4-20(15-24(18)33-25(36)19-7-9-31-10-8-19)26(37)32-22-6-5-21(23(16-22)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyTZCHORVPIABICS-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.66
Rot. Bonds6

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide (PubChem CID 90655277) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide
PubChem CID90655277
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1
InChIInChI=1S/C27H28F3N5O2/c1-18-3-4-20(15-24(18)33-25(36)19-7-9-31-10-8-19)26(37)32-22-6-5-21(23(16-22)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyTZCHORVPIABICS-UHFFFAOYSA-N
XLogP4.66
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide (CID 90655277) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1.
What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is TZCHORVPIABICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-18-3-4-20(15-24(18)33-25(36)19-7-9-31-10-8-19)26(37)32-22-6-5-21(23(16-22)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,32,37)(H,33,36).
What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide?
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90655277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).