3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide

C29H31ClF4N6O2 — CID 137376973

IUPAC3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)C[C@H](C)N1C
InChIInChI=1S/C29H31ClF4N6O2/c1-17-15-40(16-18(2)38(17)3)26-12-24(31)23(20-13-35-28(36-14-20)39-4-6-42-7-5-39)11-25(26)37-27(41)19-8-21(29(32,33)34)10-22(30)9-19/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,37,41)/t17-,18+
InChIKeyVXEIFCUMDIIQDX-HDICACEKSA-N
MW607.05 g/mol
LogP5.57
Rot. Bonds5

About 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 137376973) has the molecular formula C29H31ClF4N6O2 and a molecular weight of 607.05 g/mol. Its IUPAC name is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID137376973
Molecular FormulaC29H31ClF4N6O2
Molecular Weight607.05 g/mol
Exact Mass606.21
IUPAC Name3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)C[C@H](C)N1C
InChIInChI=1S/C29H31ClF4N6O2/c1-17-15-40(16-18(2)38(17)3)26-12-24(31)23(20-13-35-28(36-14-20)39-4-6-42-7-5-39)11-25(26)37-27(41)19-8-21(29(32,33)34)10-22(30)9-19/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,37,41)/t17-,18+
InChIKeyVXEIFCUMDIIQDX-HDICACEKSA-N
XLogP5.57
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 137376973) is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)C[C@H](C)N1C.
What is the InChIKey of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VXEIFCUMDIIQDX-HDICACEKSA-N. The full InChI is InChI=1S/C29H31ClF4N6O2/c1-17-15-40(16-18(2)38(17)3)26-12-24(31)23(20-13-35-28(36-14-20)39-4-6-42-7-5-39)11-25(26)37-27(41)19-8-21(29(32,33)34)10-22(30)9-19/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,37,41)/t17-,18+.
What are the key properties of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 607.05 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).