N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C29H30F5N5O2 — CID 138551418

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H30F5N5O2/c1-18-17-39(9-8-37(18)2)26-16-23(31)21(24-4-3-5-27(35-24)38-10-12-41-13-11-38)15-25(26)36-28(40)20-7-6-19(30)14-22(20)29(32,33)34/h3-7,14-16,18H,8-13,17H2,1-2H3,(H,36,40)/t18-/m0/s1
InChIKeyMEGOJCORCRBAMD-SFHVURJKSA-N
MW575.58 g/mol
LogP5.27
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551418) has the molecular formula C29H30F5N5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138551418
Molecular FormulaC29H30F5N5O2
Molecular Weight575.58 g/mol
Exact Mass575.23
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H30F5N5O2/c1-18-17-39(9-8-37(18)2)26-16-23(31)21(24-4-3-5-27(35-24)38-10-12-41-13-11-38)15-25(26)36-28(40)20-7-6-19(30)14-22(20)29(32,33)34/h3-7,14-16,18H,8-13,17H2,1-2H3,(H,36,40)/t18-/m0/s1
InChIKeyMEGOJCORCRBAMD-SFHVURJKSA-N
XLogP5.27
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551418) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is MEGOJCORCRBAMD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30F5N5O2/c1-18-17-39(9-8-37(18)2)26-16-23(31)21(24-4-3-5-27(35-24)38-10-12-41-13-11-38)15-25(26)36-28(40)20-7-6-19(30)14-22(20)29(32,33)34/h3-7,14-16,18H,8-13,17H2,1-2H3,(H,36,40)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 575.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).