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

C21H31F3N4O — CID 46615203

IUPACN-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H31F3N4O/c1-16(20(29)26-14-17-6-3-2-4-7-17)27-10-5-11-28(13-12-27)19-9-8-18(15-25-19)21(22,23)24/h8-9,15-17H,2-7,10-14H2,1H3,(H,26,29)
InChIKeyOPCNMSOFEWHGRH-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.70
Rot. Bonds5

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

N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 46615203) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
PubChem CID46615203
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC NameN-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H31F3N4O/c1-16(20(29)26-14-17-6-3-2-4-7-17)27-10-5-11-28(13-12-27)19-9-8-18(15-25-19)21(22,23)24/h8-9,15-17H,2-7,10-14H2,1H3,(H,26,29)
InChIKeyOPCNMSOFEWHGRH-UHFFFAOYSA-N
XLogP3.70
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.70
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-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 51243330
N-(cyclohexylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4030737
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613
(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)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 9288306
N-[(2R)-2-pyrrolidin-1-ylpropyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 92612338
N-(3,5-dimethoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 17427733
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
N-(cyclohexylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 4880388

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide (CID 46615203) is N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is CC(C(=O)NCC1CCCCC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is OPCNMSOFEWHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c1-16(20(29)26-14-17-6-3-2-4-7-17)27-10-5-11-28(13-12-27)19-9-8-18(15-25-19)21(22,23)24/h8-9,15-17H,2-7,10-14H2,1H3,(H,26,29).
What are the key properties of N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide?
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 412.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 46615203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).