N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C25H27F3N6O3 — CID 162604869

IUPACN-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESO=C(Cc1nc2c(C(F)(F)F)cccc2[nH]1)N/C=C1/CN(C2CCOC2)C[C@@H]1OC1CCc2[nH]cnc21
InChIInChI=1S/C25H27F3N6O3/c26-25(27,28)16-2-1-3-18-23(16)33-21(32-18)8-22(35)29-9-14-10-34(15-6-7-36-12-15)11-20(14)37-19-5-4-17-24(19)31-13-30-17/h1-3,9,13,15,19-20H,4-8,10-12H2,(H,29,35)(H,30,31)(H,32,33)/b14-9-/t15?,19?,20-/m0/s1
InChIKeyGUZIARATVZTEQX-YXNDNTPESA-N
MW516.52 g/mol
LogP3.02
Rot. Bonds6

About N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 162604869) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID162604869
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC NameN-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESO=C(Cc1nc2c(C(F)(F)F)cccc2[nH]1)N/C=C1/CN(C2CCOC2)C[C@@H]1OC1CCc2[nH]cnc21
InChIInChI=1S/C25H27F3N6O3/c26-25(27,28)16-2-1-3-18-23(16)33-21(32-18)8-22(35)29-9-14-10-34(15-6-7-36-12-15)11-20(14)37-19-5-4-17-24(19)31-13-30-17/h1-3,9,13,15,19-20H,4-8,10-12H2,(H,29,35)(H,30,31)(H,32,33)/b14-9-/t15?,19?,20-/m0/s1
InChIKeyGUZIARATVZTEQX-YXNDNTPESA-N
XLogP3.02
TPSA108.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 162604869) is N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is O=C(Cc1nc2c(C(F)(F)F)cccc2[nH]1)N/C=C1/CN(C2CCOC2)C[C@@H]1OC1CCc2[nH]cnc21.
What is the InChIKey of N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is GUZIARATVZTEQX-YXNDNTPESA-N. The full InChI is InChI=1S/C25H27F3N6O3/c26-25(27,28)16-2-1-3-18-23(16)33-21(32-18)8-22(35)29-9-14-10-34(15-6-7-36-12-15)11-20(14)37-19-5-4-17-24(19)31-13-30-17/h1-3,9,13,15,19-20H,4-8,10-12H2,(H,29,35)(H,30,31)(H,32,33)/b14-9-/t15?,19?,20-/m0/s1.
What are the key properties of N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 516.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4R)-1-(oxolan-3-yl)-4-(1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yloxy)pyrrolidin-3-ylidene]methyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 162604869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).