N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide

C31H38FN5O2 — CID 155925847

IUPACN-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESC[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyZGUISYSWQQIAHK-JOCHJYFZSA-N
MW531.68 g/mol
LogP4.85
Rot. Bonds6

About N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide

N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 155925847) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID155925847
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC NameN-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESC[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyZGUISYSWQQIAHK-JOCHJYFZSA-N
XLogP4.85
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide (CID 155925847) is N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide is C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(C)CC3)c2)CC1.
What is the InChIKey of N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is ZGUISYSWQQIAHK-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-22(28-9-5-7-24-6-3-4-8-29(24)28)36-12-10-25(11-13-36)30(38)33-21-23-18-26(32)20-27(19-23)34-31(39)37-16-14-35(2)15-17-37/h3-9,18-20,22,25H,10-17,21H2,1-2H3,(H,33,38)(H,34,39)/t22-/m1/s1.
What are the key properties of N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[[[1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carbonyl]amino]methyl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 155925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).