N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

C29H29Cl2FN2O — CID 118718296

IUPACN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H29Cl2FN2O/c1-19(35)33-18-29(20-10-12-21(32)13-11-20)16-22-14-15-23(17-29)34(22)28(24-6-2-4-8-26(24)30)25-7-3-5-9-27(25)31/h2-13,22-23,28H,14-18H2,1H3,(H,33,35)/t22-,23+,29?
InChIKeyGGKUPGQDZLSEPC-QBDSHZSTSA-N
MW511.47 g/mol
LogP6.92
Rot. Bonds6

About N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 118718296) has the molecular formula C29H29Cl2FN2O and a molecular weight of 511.47 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
PubChem CID118718296
Molecular FormulaC29H29Cl2FN2O
Molecular Weight511.47 g/mol
Exact Mass510.16
IUPAC NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H29Cl2FN2O/c1-19(35)33-18-29(20-10-12-21(32)13-11-20)16-22-14-15-23(17-29)34(22)28(24-6-2-4-8-26(24)30)25-7-3-5-9-27(25)31/h2-13,22-23,28H,14-18H2,1H3,(H,33,35)/t22-,23+,29?
InChIKeyGGKUPGQDZLSEPC-QBDSHZSTSA-N
XLogP6.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 118718296) is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is CC(=O)NCC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The InChIKey is GGKUPGQDZLSEPC-QBDSHZSTSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O/c1-19(35)33-18-29(20-10-12-21(32)13-11-20)16-22-14-15-23(17-29)34(22)28(24-6-2-4-8-26(24)30)25-7-3-5-9-27(25)31/h2-13,22-23,28H,14-18H2,1H3,(H,33,35)/t22-,23+,29?.
What are the key properties of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 511.47 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 118718296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).