1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine

C41H44FN5O2 — CID 170185718

IUPAC1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine
SMILESCc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc1N1CC[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](F)C1
InChIInChI=1S/C41H44FN5O2/c1-31-38(47-22-21-39(36(42)28-47)46-25-23-45(24-26-46)27-32-11-5-2-6-12-32)19-18-37(43-31)35-17-20-40(48-29-33-13-7-3-8-14-33)44-41(35)49-30-34-15-9-4-10-16-34/h2-20,36,39H,21-30H2,1H3/t36-,39-/m0/s1
InChIKeyKXFRSDDYZOTNDS-VQIIKMDRSA-N
MW657.83 g/mol
LogP7.34
Rot. Bonds11

About 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine

1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine (PubChem CID 170185718) has the molecular formula C41H44FN5O2 and a molecular weight of 657.83 g/mol. Its IUPAC name is 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine
PubChem CID170185718
Molecular FormulaC41H44FN5O2
Molecular Weight657.83 g/mol
Exact Mass657.35
IUPAC Name1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine
SMILESCc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc1N1CC[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](F)C1
InChIInChI=1S/C41H44FN5O2/c1-31-38(47-22-21-39(36(42)28-47)46-25-23-45(24-26-46)27-32-11-5-2-6-12-32)19-18-37(43-31)35-17-20-40(48-29-33-13-7-3-8-14-33)44-41(35)49-30-34-15-9-4-10-16-34/h2-20,36,39H,21-30H2,1H3/t36-,39-/m0/s1
InChIKeyKXFRSDDYZOTNDS-VQIIKMDRSA-N
XLogP7.34
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine?
The IUPAC name of 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine (CID 170185718) is 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine is Cc1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc1N1CC[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](F)C1.
What is the InChIKey of 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine?
The InChIKey is KXFRSDDYZOTNDS-VQIIKMDRSA-N. The full InChI is InChI=1S/C41H44FN5O2/c1-31-38(47-22-21-39(36(42)28-47)46-25-23-45(24-26-46)27-32-11-5-2-6-12-32)19-18-37(43-31)35-17-20-40(48-29-33-13-7-3-8-14-33)44-41(35)49-30-34-15-9-4-10-16-34/h2-20,36,39H,21-30H2,1H3/t36-,39-/m0/s1.
What are the key properties of 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine?
1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine has a molecular weight of 657.83 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3S,4S)-1-[6-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-3-fluoropiperidin-4-yl]piperazine is sourced from PubChem (CID 170185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).