2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid

C36H40F2N4O2 — CID 44573338

IUPAC2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H40F2N4O2/c1-24-39-32-7-2-3-8-33(32)42(24)31-22-29-13-14-30(23-31)41(29)20-17-36(26-5-4-6-28(38)21-26)15-18-40(19-16-36)34(35(43)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H,43,44)/t29-,30+,31?,34?
InChIKeyHTVPBKMQDVVVRD-RNUQGJNHSA-N
MW598.74 g/mol
LogP7.04
Rot. Bonds8

About 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid

2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid (PubChem CID 44573338) has the molecular formula C36H40F2N4O2 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid
PubChem CID44573338
Molecular FormulaC36H40F2N4O2
Molecular Weight598.74 g/mol
Exact Mass598.31
IUPAC Name2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C36H40F2N4O2/c1-24-39-32-7-2-3-8-33(32)42(24)31-22-29-13-14-30(23-31)41(29)20-17-36(26-5-4-6-28(38)21-26)15-18-40(19-16-36)34(35(43)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H,43,44)/t29-,30+,31?,34?
InChIKeyHTVPBKMQDVVVRD-RNUQGJNHSA-N
XLogP7.04
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid (CID 44573338) is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid?
The InChIKey is HTVPBKMQDVVVRD-RNUQGJNHSA-N. The full InChI is InChI=1S/C36H40F2N4O2/c1-24-39-32-7-2-3-8-33(32)42(24)31-22-29-13-14-30(23-31)41(29)20-17-36(26-5-4-6-28(38)21-26)15-18-40(19-16-36)34(35(43)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H,43,44)/t29-,30+,31?,34?.
What are the key properties of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid?
2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid has a molecular weight of 598.74 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 44573338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).