N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C24H36F4N4O2 — CID 130216300

IUPACN-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1C(C(=O)NCC2CCN(CCNC(=O)C3(N)CCCCC3)CC2)=CC(F)=CC1C(F)(F)F
InChIInChI=1S/C24H36F4N4O2/c1-16-19(13-18(25)14-20(16)24(26,27)28)21(33)31-15-17-5-10-32(11-6-17)12-9-30-22(34)23(29)7-3-2-4-8-23/h13-14,16-17,20H,2-12,15,29H2,1H3,(H,30,34)(H,31,33)
InChIKeyNCBGDEWPWGIQPQ-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.20
Rot. Bonds7

About N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216300) has the molecular formula C24H36F4N4O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID130216300
Molecular FormulaC24H36F4N4O2
Molecular Weight488.57 g/mol
Exact Mass488.28
IUPAC NameN-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1C(C(=O)NCC2CCN(CCNC(=O)C3(N)CCCCC3)CC2)=CC(F)=CC1C(F)(F)F
InChIInChI=1S/C24H36F4N4O2/c1-16-19(13-18(25)14-20(16)24(26,27)28)21(33)31-15-17-5-10-32(11-6-17)12-9-30-22(34)23(29)7-3-2-4-8-23/h13-14,16-17,20H,2-12,15,29H2,1H3,(H,30,34)(H,31,33)
InChIKeyNCBGDEWPWGIQPQ-UHFFFAOYSA-N
XLogP3.20
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216300) is N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CC1C(C(=O)NCC2CCN(CCNC(=O)C3(N)CCCCC3)CC2)=CC(F)=CC1C(F)(F)F.
What is the InChIKey of N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is NCBGDEWPWGIQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F4N4O2/c1-16-19(13-18(25)14-20(16)24(26,27)28)21(33)31-15-17-5-10-32(11-6-17)12-9-30-22(34)23(29)7-3-2-4-8-23/h13-14,16-17,20H,2-12,15,29H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).