N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide

C27H30ClFN2O — CID 76958276

IUPACN-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1
InChIInChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1
InChIKeyDRXBWLBZWAJIEF-IBGZPJMESA-N
MW453.00 g/mol
LogP6.21
Rot. Bonds5

About N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide

N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide (PubChem CID 76958276) has the molecular formula C27H30ClFN2O and a molecular weight of 453.00 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
PubChem CID76958276
Molecular FormulaC27H30ClFN2O
Molecular Weight453.00 g/mol
Exact Mass452.20
IUPAC NameN-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1
InChIInChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1
InChIKeyDRXBWLBZWAJIEF-IBGZPJMESA-N
XLogP6.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.00
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide (CID 76958276) is N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide is C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1.
What is the InChIKey of N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is DRXBWLBZWAJIEF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide?
N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 453.00 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 76958276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).