N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

C26H26ClF3N6O2 — CID 169174336

IUPACN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26ClF3N6O2/c1-2-35-5-7-36(8-6-35)15-17-3-4-21(12-23(17)26(28,29)30)33-24(37)18-9-20(27)11-22(10-18)34-25(38)19-13-31-16-32-14-19/h3-4,9-14,16H,2,5-8,15H2,1H3,(H,33,37)(H,34,38)
InChIKeyDKINVQHBZBCGAV-UHFFFAOYSA-N
MW546.98 g/mol
LogP4.79
Rot. Bonds7

About N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 169174336) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
PubChem CID169174336
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H26ClF3N6O2/c1-2-35-5-7-36(8-6-35)15-17-3-4-21(12-23(17)26(28,29)30)33-24(37)18-9-20(27)11-22(10-18)34-25(38)19-13-31-16-32-14-19/h3-4,9-14,16H,2,5-8,15H2,1H3,(H,33,37)(H,34,38)
InChIKeyDKINVQHBZBCGAV-UHFFFAOYSA-N
XLogP4.79
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 169174336) is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncnc4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is DKINVQHBZBCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2/c1-2-35-5-7-36(8-6-35)15-17-3-4-21(12-23(17)26(28,29)30)33-24(37)18-9-20(27)11-22(10-18)34-25(38)19-13-31-16-32-14-19/h3-4,9-14,16H,2,5-8,15H2,1H3,(H,33,37)(H,34,38).
What are the key properties of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 169174336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).