2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

C54H70F6N12O2 — CID 159891760

IUPAC2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESC.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F.CCN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1
InChIInChI=1S/C27H33F3N6O.C25H29F3N6O.2CH4/c1-3-35-12-10-21(11-13-35)36-17-19(15-33-36)14-25-32-16-23(27(28,29)30)24(34-25)9-8-20-6-4-5-7-22(20)18(2)26(31)37;1-16(24(29)35)20-5-3-2-4-18(20)6-7-22-21(25(26,27)28)14-31-23(33-22)12-17-13-32-34(15-17)19-8-10-30-11-9-19;;/h4-7,15-18,21H,3,8-14H2,1-2H3,(H2,31,37);2-5,13-16,19,30H,6-12H2,1H3,(H2,29,35);2*1H4
InChIKeyNUVMRISWGARGDW-UHFFFAOYSA-N
MW1033.22 g/mol
LogP9.17
Rot. Bonds17

About 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 159891760) has the molecular formula C54H70F6N12O2 and a molecular weight of 1033.22 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID159891760
Molecular FormulaC54H70F6N12O2
Molecular Weight1033.22 g/mol
Exact Mass1032.56
IUPAC Name2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESC.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F.CCN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1
InChIInChI=1S/C27H33F3N6O.C25H29F3N6O.2CH4/c1-3-35-12-10-21(11-13-35)36-17-19(15-33-36)14-25-32-16-23(27(28,29)30)24(34-25)9-8-20-6-4-5-7-22(20)18(2)26(31)37;1-16(24(29)35)20-5-3-2-4-18(20)6-7-22-21(25(26,27)28)14-31-23(33-22)12-17-13-32-34(15-17)19-8-10-30-11-9-19;;/h4-7,15-18,21H,3,8-14H2,1-2H3,(H2,31,37);2-5,13-16,19,30H,6-12H2,1H3,(H2,29,35);2*1H4
InChIKeyNUVMRISWGARGDW-UHFFFAOYSA-N
XLogP9.17
TPSA188.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.22
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 159891760) is 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is C.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F.CCN1CCC(n2cc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is NUVMRISWGARGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O.C25H29F3N6O.2CH4/c1-3-35-12-10-21(11-13-35)36-17-19(15-33-36)14-25-32-16-23(27(28,29)30)24(34-25)9-8-20-6-4-5-7-22(20)18(2)26(31)37;1-16(24(29)35)20-5-3-2-4-18(20)6-7-22-21(25(26,27)28)14-31-23(33-22)12-17-13-32-34(15-17)19-8-10-30-11-9-19;;/h4-7,15-18,21H,3,8-14H2,1-2H3,(H2,31,37);2-5,13-16,19,30H,6-12H2,1H3,(H2,29,35);2*1H4.
What are the key properties of 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 1033.22 g/mol, XLogP of 9.17, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;methane;2-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 159891760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).