N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

C21H21ClF3N7O — CID 26653227

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H21ClF3N7O/c22-16-3-4-18(32-14-26-13-28-32)17(10-16)29-20(33)12-30-6-1-7-31(9-8-30)19-5-2-15(11-27-19)21(23,24)25/h2-5,10-11,13-14H,1,6-9,12H2,(H,29,33)
InChIKeyBRDZSTFXEGTYLO-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.49
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 26653227) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
PubChem CID26653227
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H21ClF3N7O/c22-16-3-4-18(32-14-26-13-28-32)17(10-16)29-20(33)12-30-6-1-7-31(9-8-30)19-5-2-15(11-27-19)21(23,24)25/h2-5,10-11,13-14H,1,6-9,12H2,(H,29,33)
InChIKeyBRDZSTFXEGTYLO-UHFFFAOYSA-N
XLogP3.49
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (CID 26653227) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is BRDZSTFXEGTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c22-16-3-4-18(32-14-26-13-28-32)17(10-16)29-20(33)12-30-6-1-7-31(9-8-30)19-5-2-15(11-27-19)21(23,24)25/h2-5,10-11,13-14H,1,6-9,12H2,(H,29,33).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 479.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 26653227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).