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

C22H27F3N4O — CID 26375799

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H27F3N4O/c1-15-5-6-16(2)19(13-15)27-21(30)17(3)28-9-4-10-29(12-11-28)20-8-7-18(14-26-20)22(23,24)25/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyJAXILHGZMRPXRV-KRWDZBQOSA-N
MW420.48 g/mol
LogP4.26
Rot. Bonds4

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

(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 26375799) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
PubChem CID26375799
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H27F3N4O/c1-15-5-6-16(2)19(13-15)27-21(30)17(3)28-9-4-10-29(12-11-28)20-8-7-18(14-26-20)22(23,24)25/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyJAXILHGZMRPXRV-KRWDZBQOSA-N
XLogP4.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.26
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-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 55432372
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
N-(3,5-dimethoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 17427733
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794
(2S)-N-(4-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 29431320

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 26375799) is (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is JAXILHGZMRPXRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-15-5-6-16(2)19(13-15)27-21(30)17(3)28-9-4-10-29(12-11-28)20-8-7-18(14-26-20)22(23,24)25/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 420.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 26375799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).