(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

C20H21Cl2F3N4O — CID 31482613

IUPAC(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21Cl2F3N4O/c1-13(19(30)27-18-15(21)4-2-5-16(18)22)28-8-3-9-29(11-10-28)17-7-6-14(12-26-17)20(23,24)25/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,30)/t13-/m0/s1
InChIKeyKMIZQCBSOIWESO-ZDUSSCGKSA-N
MW461.32 g/mol
LogP4.95
Rot. Bonds4

About (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide

(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 31482613) has the molecular formula C20H21Cl2F3N4O and a molecular weight of 461.32 g/mol. Its IUPAC name is (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
PubChem CID31482613
Molecular FormulaC20H21Cl2F3N4O
Molecular Weight461.32 g/mol
Exact Mass460.10
IUPAC Name(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21Cl2F3N4O/c1-13(19(30)27-18-15(21)4-2-5-16(18)22)28-8-3-9-29(11-10-28)17-7-6-14(12-26-17)20(23,24)25/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,30)/t13-/m0/s1
InChIKeyKMIZQCBSOIWESO-ZDUSSCGKSA-N
XLogP4.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799
N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 55432372
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
(2R)-N-(2,6-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446073
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 45479078
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
(2R)-N-(2,6-dichlorophenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274926
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
N-(3,5-dimethoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 17427733

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 31482613) is (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is KMIZQCBSOIWESO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O/c1-13(19(30)27-18-15(21)4-2-5-16(18)22)28-8-3-9-29(11-10-28)17-7-6-14(12-26-17)20(23,24)25/h2,4-7,12-13H,3,8-11H2,1H3,(H,27,30)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 461.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 31482613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).