N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide

C26H24Cl2F3N5O2 — CID 10144475

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24Cl2F3N5O2/c1-35-9-2-10-36(12-11-35)18-5-6-19(21(14-18)26(29,30)31)24(37)33-22-7-3-16(27)13-20(22)25(38)34-23-8-4-17(28)15-32-23/h3-8,13-15H,2,9-12H2,1H3,(H,33,37)(H,32,34,38)
InChIKeyCOBLLYXQDQFCMC-UHFFFAOYSA-N
MW566.41 g/mol
LogP6.05
Rot. Bonds5

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 10144475) has the molecular formula C26H24Cl2F3N5O2 and a molecular weight of 566.41 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
PubChem CID10144475
Molecular FormulaC26H24Cl2F3N5O2
Molecular Weight566.41 g/mol
Exact Mass565.13
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H24Cl2F3N5O2/c1-35-9-2-10-36(12-11-35)18-5-6-19(21(14-18)26(29,30)31)24(37)33-22-7-3-16(27)13-20(22)25(38)34-23-8-4-17(28)15-32-23/h3-8,13-15H,2,9-12H2,1H3,(H,33,37)(H,32,34,38)
InChIKeyCOBLLYXQDQFCMC-UHFFFAOYSA-N
XLogP6.05
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide (CID 10144475) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide is CN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is COBLLYXQDQFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N5O2/c1-35-9-2-10-36(12-11-35)18-5-6-19(21(14-18)26(29,30)31)24(37)33-22-7-3-16(27)13-20(22)25(38)34-23-8-4-17(28)15-32-23/h3-8,13-15H,2,9-12H2,1H3,(H,33,37)(H,32,34,38).
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 566.41 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 10144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).