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

C27H27ClF3N5O2 — CID 169174342

IUPACN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27ClF3N5O2/c1-2-35-8-10-36(11-9-35)17-19-5-6-22(15-24(19)27(29,30)31)33-26(38)20-12-21(28)14-23(13-20)34-25(37)18-4-3-7-32-16-18/h3-7,12-16H,2,8-11,17H2,1H3,(H,33,38)(H,34,37)
InChIKeyGNOFNOXMSAMUGH-UHFFFAOYSA-N
MW545.99 g/mol
LogP5.40
Rot. Bonds7

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

N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 169174342) has the molecular formula C27H27ClF3N5O2 and a molecular weight of 545.99 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID169174342
Molecular FormulaC27H27ClF3N5O2
Molecular Weight545.99 g/mol
Exact Mass545.18
IUPAC NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27ClF3N5O2/c1-2-35-8-10-36(11-9-35)17-19-5-6-22(15-24(19)27(29,30)31)33-26(38)20-12-21(28)14-23(13-20)34-25(37)18-4-3-7-32-16-18/h3-7,12-16H,2,8-11,17H2,1H3,(H,33,38)(H,34,37)
InChIKeyGNOFNOXMSAMUGH-UHFFFAOYSA-N
XLogP5.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 169174342) is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cccnc4)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]pyridine-3-carboxamide?
The InChIKey is GNOFNOXMSAMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2/c1-2-35-8-10-36(11-9-35)17-19-5-6-22(15-24(19)27(29,30)31)33-26(38)20-12-21(28)14-23(13-20)34-25(37)18-4-3-7-32-16-18/h3-7,12-16H,2,8-11,17H2,1H3,(H,33,38)(H,34,37).
What are the key properties of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 545.99 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]pyridine-3-carboxamide is sourced from PubChem (CID 169174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).