N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide

C31H30F3N7O2 — CID 119098983

IUPACN-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1
InChIInChI=1S/C31H30F3N7O2/c1-19-14-26(39-29(15-19)40-28-17-23(8-11-35-28)31(32,33)34)22-6-7-27(36-18-22)38-24-9-12-41(13-10-24)30(43)21-4-3-5-25(16-21)37-20(2)42/h3-8,11,14-18,24H,9-10,12-13H2,1-2H3,(H,36,38)(H,37,42)(H,35,39,40)
InChIKeySYNQEVGCPGHOSR-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.28
Rot. Bonds7

About N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide

N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 119098983) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID119098983
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC NameN-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1
InChIInChI=1S/C31H30F3N7O2/c1-19-14-26(39-29(15-19)40-28-17-23(8-11-35-28)31(32,33)34)22-6-7-27(36-18-22)38-24-9-12-41(13-10-24)30(43)21-4-3-5-25(16-21)37-20(2)42/h3-8,11,14-18,24H,9-10,12-13H2,1-2H3,(H,36,38)(H,37,42)(H,35,39,40)
InChIKeySYNQEVGCPGHOSR-UHFFFAOYSA-N
XLogP6.28
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide (CID 119098983) is N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1.
What is the InChIKey of N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is SYNQEVGCPGHOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-19-14-26(39-29(15-19)40-28-17-23(8-11-35-28)31(32,33)34)22-6-7-27(36-18-22)38-24-9-12-41(13-10-24)30(43)21-4-3-5-25(16-21)37-20(2)42/h3-8,11,14-18,24H,9-10,12-13H2,1-2H3,(H,36,38)(H,37,42)(H,35,39,40).
What are the key properties of N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide?
N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 589.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 119098983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).